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ID: ALA1598791
Max Phase: Preclinical
Molecular Formula: C15H14N4
Molecular Weight: 250.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC(C#N)=c1ccc2c(c1)NC1(CCCCC1)N=2
Standard InChI: InChI=1S/C15H14N4/c16-9-12(10-17)11-4-5-13-14(8-11)19-15(18-13)6-2-1-3-7-15/h4-5,8,19H,1-3,6-7H2
Standard InChI Key: WFPTWGXJURKSDH-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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HTT Tchem Huntingtin (19182 Activities)
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microRNA 21 (64692 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
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H4 (3266 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HepG2 (196354 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SENP8 Tchem Sentrin-specific protease 8 (1687 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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FGB Tbio Fibrinogen beta chain (74 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
PYK Pyruvate kinase (6726 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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luc Luciferase (1637 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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TIM10 Mitochondrial import inner membrane translocase subunit TIM10 (1435 Activities)
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Plasmodium falciparum (966862 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 Activities)
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vpr Aberrant vpr protein (14595 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Properties
| Molecular Weight: 250.30 | Molecular Weight (Monoisotopic): 250.1218 | AlogP: 1.59 | #Rotatable Bonds: 0 |
| Polar Surface Area: 71.97 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.08 | CX LogP: 2.07 | CX LogD: 2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):