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ID: ALA4459587
Max Phase: Preclinical
Molecular Formula: C19H17NO2S
Molecular Weight: 323.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CS(=O)(=O)Nc1ccc(Cc2ccc3ccccc3c2)cc1
Standard InChI: InChI=1S/C19H17NO2S/c1-2-23(21,22)20-19-11-8-15(9-12-19)13-16-7-10-17-5-3-4-6-18(17)14-16/h2-12,14,20H,1,13H2
Standard InChI Key: IUZGUIPYVGPQFT-UHFFFAOYSA-N
Associated Targets(Human)
Transcriptional enhancer factor TEF-3 237 Activities
Fatty acid binding protein muscle 214 Activities
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Fatty acid binding protein adipocyte 764 Activities
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Fatty acid binding protein epidermal 323 Activities
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Catenin beta-1 517 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine kinase non-receptor protein 2 2836 Activities
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Activin receptor type-2A 326 Activities
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ALK tyrosine kinase receptor 7132 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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AMP-activated protein kinase, alpha-2 subunit 1328 Activities
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Tyrosine-protein kinase ABL2 1851 Activities
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NUAK family SNF1-like kinase 1 1769 Activities
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Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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Serine-protein kinase ATM 4198 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Tyrosine-protein kinase BRK 2605 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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CaM kinase I alpha 1664 Activities
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Serine/threonine-protein kinase 10 2119 Activities
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Leucine-rich repeat serine/threonine-protein kinase 2 6390 Activities
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Leukocyte tyrosine kinase receptor 1542 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Serine/threonine-protein kinase MAK 252 Activities
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Mitogen-activated protein kinase kinase kinase kinase 3 674 Activities
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Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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Mitogen-activated protein kinase kinase kinase kinase 5 1523 Activities
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MAP kinase ERK2 25055 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Dual specificity mitogen-activated protein kinase kinase 2 1262 Activities
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Myosin light chain kinase 476 Activities
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Mitogen-activated protein kinase kinase kinase 9 945 Activities
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Mitogen-activated protein kinase kinase kinase 10 401 Activities
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MAP kinase signal-integrating kinase 2 3518 Activities
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Ribosomal protein S6 kinase alpha 4 2104 Activities
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CaM kinase IV 2116 Activities
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CDC7/Cyclin B1 8 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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CDK12/Cyclin K 892 Activities
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Cyclin-dependent kinase 13/Cyclin-K 53 Activities
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Cyclin-dependent kinase 14/Cyclin-Y 136 Activities
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CDK18/Cyclin Y 31 Activities
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CDK2/Cyclin A2 2260 Activities
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
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CDK3/Cyclin E 905 Activities
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CDK4/Cyclin D3 681 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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CDK6/cyclin D3 897 Activities
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CDK7/Cyclin H/MNAT1 693 Activities
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CDK9/cyclin T1 2643 Activities
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Cyclin-dependent kinase-like 1 420 Activities
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Cyclin-dependent kinase-like 2 252 Activities
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Cyclin-dependent kinase-like 4 13 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Serine/threonine-protein kinase MST1 2643 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Serine/threonine-protein kinase 24 980 Activities
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Serine/threonine-protein kinase MST4 1915 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Muscle, skeletal receptor tyrosine protein kinase 1511 Activities
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myosin light chain kinase 2 424 Activities
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Myosin-IIIB 314 Activities
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Serine/threonine-protein kinase 38-like 518 Activities
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Serine/threonine-protein kinase Nek1 1886 Activities
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Serine/threonine-protein kinase Nek11 645 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Serine/threonine-protein kinase Nek3 902 Activities
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Serine/threonine-protein kinase NIM1 270 Activities
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Serine/threonine protein kinase NLK 977 Activities
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NUAK family SNF1-like kinase 2 630 Activities
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Serine/threonine-protein kinase PAK 1 2601 Activities
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MAP/microtubule affinity-regulating kinase 2 2524 Activities
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Platelet-derived growth factor receptor alpha 5682 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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Casein kinase I delta 4546 Activities
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Casein kinase 2 358 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Death-associated protein kinase 1 1664 Activities
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Death-associated protein kinase 2 740 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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Serine/threonine-protein kinase 17B 773 Activities
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Serine/threonine-protein kinase EEF2K 1246 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Ephrin type-A receptor 5 1056 Activities
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Ephrin type-B receptor 4 3198 Activities
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Receptor protein-tyrosine kinase erbB-4 2748 Activities
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Focal adhesion kinase 1 4730 Activities
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Tyrosine-protein kinase FER 2362 Activities
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Tyrosine-protein kinase FES 2339 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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Fibroblast growth factor receptor 4 3668 Activities
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Pyruvate dehydrogenase kinase isoform 1 2021 Activities
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Eukaryotic translation initiation factor 2-alpha kinase 3 635 Activities
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Phosphorylase kinase gamma subunit 1 1145 Activities
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Phosphorylase kinase gamma subunit 2 2281 Activities
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PI3-kinase p110-alpha/p85-alpha 2589 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Serine/threonine-protein kinase PIM2 5873 Activities
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Phosphatidylinositol-4-phosphate 5-kinase type-1 gamma 331 Activities
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Serine/threonine-protein kinase AKT3 3157 Activities
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Protein kinase C alpha 5923 Activities
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Protein kinase C beta 4071 Activities
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Protein kinase C iota 2821 Activities
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Serine/threonine-protein kinase D2 2847 Activities
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Protein kinase C nu 2315 Activities
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cGMP-dependent protein kinase 1 beta 2814 Activities
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Interferon-induced, double-stranded RNA-activated protein kinase 504 Activities
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Tyrosine-protein kinase FGR 1748 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Mitogen-activated protein kinase kinase kinase kinase 2 2692 Activities
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Eukaryotic translation initiation factor 2-alpha kinase 4 471 Activities
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Rhodopsin kinase 359 Activities
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G-protein coupled receptor kinase 2 1019 Activities
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G protein-coupled receptor kinase 5 1126 Activities
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G protein-coupled receptor kinase 7 1362 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Tyrosine-protein kinase HCK 2743 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Inhibitor of nuclear factor kappa B kinase epsilon subunit 3311 Activities
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Insulin receptor 5558 Activities
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Interleukin-1 receptor-associated kinase 1 1749 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Serine/threonine-protein kinase PLK3 1916 Activities
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Protein kinase N1 787 Activities
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Protein kinase N2 1991 Activities
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Serine/threonine-protein kinase RIPK2 1546 Activities
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Rho-associated protein kinase 1 4723 Activities
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Rho-associated protein kinase 2 6206 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Ribosomal protein S6 kinase alpha 2 2184 Activities
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MAP kinase p38 alpha 12866 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Serine/threonine-protein kinase SRPK1 2359 Activities
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Serine/threonine-protein kinase SRPK2 719 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Transcription initiation factor TFIID subunit 1-like 141 Activities
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Mitogen-activated protein kinase kinase kinase 7 1167 Activities
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Serine/threonine-protein kinase TAO1 2019 Activities
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Serine/threonine-protein kinase/endoribonuclease IRE1 1682 Activities
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Insulin receptor-related protein 1535 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Tyrosine-protein kinase JAK1 8569 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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LIM domain kinase 1 2329 Activities
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LIM domain kinase 2 949 Activities
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Serine/threonine-protein kinase 11 1020 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase TAO2 964 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TGF-beta receptor type I 3786 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TGF-beta receptor type II 795 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosine-protein kinase TIE-2 3348 Activities
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Serine/threonine-protein kinase ULK1 1002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase ULK2 652 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase VRK1 258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serine/threonine-protein kinase WEE1 1772 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase WNK1 297 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase YES 2781 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase ZAP-70 2189 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein-arginine N-methyltransferase 1 867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein arginine N-methyltransferase 6 321 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA (cytosine-5)-methyltransferase 1 978 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone-lysine N-methyltransferase SETD7 390 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CREB-binding protein 1602 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
N-lysine methyltransferase SMYD2 395 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone-arginine methyltransferase CARM1 564 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone acetyltransferase GCN5 14285 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone acetyltransferase p300 1259 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone acetyltransferase KAT6A 320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nucleosome-remodeling factor subunit BPTF 194 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bromodomain-containing protein 4 13122 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 323.42 | Molecular Weight (Monoisotopic): 323.0980 | AlogP: 4.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.88 | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -0.58 |
References
| 1. Lu W, Wang J, Li Y, Tao H, Xiong H, Lian F, Gao J, Ma H, Lu T, Zhang D, Ye X, Ding H, Yue L, Zhang Y, Tang H, Zhang N, Yang Y, Jiang H, Chen K, Zhou B, Luo C.. (2019) Discovery and biological evaluation of vinylsulfonamide derivatives as highly potent, covalent TEAD autopalmitoylation inhibitors., 184 [PMID:31622854] [10.1016/j.ejmech.2019.111767] |
Source
Source(1):