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Compound Detail

CHEMBL3954810

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Cc1ccc2c(Nc3cccc(Cl)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3954810
Phase Preclinical
Structure Type MOL
InChI Key RFEWCQAWLXXDQI-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.9
MW (Da)
5.78
ALogP
7
HBA
3
HBD
105.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17ClN6OS
MW 460.95
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.46

Activity Summary

IC50 7 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.3 8.3 5.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.05 7.615 9.0 2
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 7.4 7.4 40.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.24 7.24 57.0 2
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 7.03 7.03 93.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAF proto-oncogene serine/threonine-protein kinase IC50 = 5.0 nM 8.3 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -
Serine/threonine-protein kinase B-raf IC50 = 9.0 nM 8.05 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -
Epithelial discoidin domain-containing receptor 1 IC50 = 40.0 nM 7.4 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -
Macrophage colony-stimulating factor 1 receptor IC50 = 57.0 nM 7.24 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -
Macrophage colony-stimulating factor 1 receptor IC50 = 57.0 nM 7.24 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -
Serine/threonine-protein kinase B-raf IC50 = 66.0 nM 7.18 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -
Discoidin domain-containing receptor 2 IC50 = 93.0 nM 7.03 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -

Data from ChEMBL 36 via Core Engine