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ID: ALA4564337
Max Phase: Preclinical
Molecular Formula: C16H12BrN3O2
Molecular Weight: 358.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(-c3cnc(-c4ccc[nH]4)o3)c[nH]c2cc1Br
Standard InChI: InChI=1S/C16H12BrN3O2/c1-21-14-5-9-10(7-19-13(9)6-11(14)17)15-8-20-16(22-15)12-3-2-4-18-12/h2-8,18-19H,1H3
Standard InChI Key: XCOSAQGGGZDYJN-UHFFFAOYSA-N
Associated Targets(Human)
PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
MAPK15 Tchem Mitogen-activated protein kinase 15 (766 Activities)
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DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)
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HT-29 (80576 Activities)
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|---|
MRC5 (9203 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A2058 (690 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MV4-11 (7307 Activities)
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MOLT-4 (49676 Activities)
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SK-BR-3 (5175 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MDA-MB-468 (9477 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 (126967 Activities)
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|---|
PIM2 Tchem Serine/threonine-protein kinase PIM2 (5873 Activities)
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|---|
PIM3 Tchem Serine/threonine-protein kinase PIM3 (4133 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SIK3 Tchem Serine/threonine-protein kinase SIK3 (566 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP4K2 Tchem Mitogen-activated protein kinase kinase kinase kinase 2 (2692 Activities)
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MAP3K7 Tchem Mitogen-activated protein kinase kinase kinase 7 (1167 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP3K9 Tchem Mitogen-activated protein kinase kinase kinase 9 (945 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP3K11 Tchem Mitogen-activated protein kinase kinase kinase 11 (808 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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RIPK2 Tchem Serine/threonine-protein kinase RIPK2 (1546 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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NUAK1 Tchem NUAK family SNF1-like kinase 1 (1769 Activities)
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MYLK4 Tchem Myosin light chain kinase family member 4 (320 Activities)
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STK17B Tchem Serine/threonine-protein kinase 17B (773 Activities)
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STK17A Tchem Serine/threonine-protein kinase 17A (1791 Activities)
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|---|
GAK Tchem Serine/threonine-protein kinase GAK (1150 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIKFYVE Tchem 1-phosphatidylinositol 3-phosphate 5-kinase (270 Activities)
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BMP2K Tchem BMP-2-inducible protein kinase (723 Activities)
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STK35 Tchem Serine/threonine-protein kinase 35 (239 Activities)
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IRAK3 Tchem Interleukin-1 receptor-associated kinase 3 (577 Activities)
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TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DCLK3 Tchem Serine/threonine-protein kinase DCLK3 (296 Activities)
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CIT Tchem Citron Rho-interacting kinase (570 Activities)
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STK36 Tbio Serine/threonine-protein kinase 36 (297 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PI4KB Tchem PI4-kinase beta subunit (1593 Activities)
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RIOK1 Tchem Serine/threonine-protein kinase RIO1 (300 Activities)
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CSNK1E Tclin Casein kinase I epsilon (1412 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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PLC-PRF-5 (244 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NCI-H460 (60772 Activities)
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A673 (619 Activities)
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JAR (316 Activities)
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HepG2 (196354 Activities)
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JIMT-1 (237 Activities)
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Hs-578T (29457 Activities)
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BT-20 (503 Activities)
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MDA-MB-231 (73002 Activities)
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MDA-MB-436 (532 Activities)
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PBMC (10003 Activities)
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PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
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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: 358.20 | Molecular Weight (Monoisotopic): 357.0113 | AlogP: 4.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.84 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.58 | CX Basic pKa: 0.21 | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: -0.39 |
References
| 1. Hansen KØ, Andersen JH, Bayer A, Pandey SK, Lorentzen M, Jørgensen KB, Sydnes MO, Guttormsen Y, Baumann M, Koch U, Klebl B, Eickhoff J, Haug BE, Isaksson J, Hansen EH.. (2019) Kinase Chemodiversity from the Arctic: The Breitfussins., 62 (22): [PMID:31647655] [10.1021/acs.jmedchem.9b01006] |
Source
Source(1):