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Compound Detail

CHEMBL3944137

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CC(=O)c1ccc(Nc2nccc3c(NC(=O)c4csc5c(N)ncnc45)c(C)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3944137
Phase Preclinical
Structure Type MOL
InChI Key VDPIYNSZQSYYGQ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
5.33
ALogP
8
HBA
3
HBD
122.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N6O2S
MW 468.54
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.17

Activity Summary

IC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.4 8.4 4.0 2
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.3 8.11 5.0 2
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 8.3 8.3 5.0 1
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 8.15 8.15 7.0 1
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 4.0 nM 8.4 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -
Macrophage colony-stimulating factor 1 receptor IC50 = 4.0 nM 8.4 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -
Serine/threonine-protein kinase B-raf IC50 = 5.0 nM 8.3 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -
Epithelial discoidin domain-containing receptor 1 IC50 = 5.0 nM 8.3 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 7.0 nM 8.15 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -
Discoidin domain-containing receptor 2 IC50 = 10.0 nM 8.0 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -
Serine/threonine-protein kinase B-raf IC50 = 12.0 nM 7.92 Kinase Activity: The compounds prepared in Examples were tested for inhibitory a... -

Data from ChEMBL 36 via Core Engine