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Compound Detail

CHEMBL514942

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COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514942
Phase Preclinical
Structure Type MOL
InChI Key ILOAUSWXRCKWFH-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
5.98
ALogP
7
HBA
1
HBD
69.2
PSA (Ų)
0.37
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 C24H20N4O2S
MW 428.52
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.58

Activity Summary

IC50 10 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.62 6.62 240.0 2
Angiopoietin-1 receptor
CHEMBL4128
 IC50 6.08 6.08 840.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.47 5.47 3400.0 2
Aurora kinase B
CHEMBL2185
 IC50 5.43 5.43 3700.0 2
Aurora kinase A
CHEMBL4722
 IC50 5.36 5.36 4400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 240.0 nM 6.62 Inhibition of EGFR by virtual HTS assay 19211246
Epidermal growth factor receptor IC50 = 240.0 nM 6.62 Inhibition of wild type EGF-R by microplate scintillation counting 19692247
Angiopoietin-1 receptor IC50 = 840.0 nM 6.08 Inhibition of TIE2 by virtual HTS assay 19211246
Angiopoietin-1 receptor IC50 = 840.0 nM 6.08 Inhibition of TIE2 by microplate scintillation counting 19692247
Vascular endothelial growth factor receptor 2 IC50 = 3400.0 nM 5.47 Inhibition of VEGFR2 by virtual HTS assay 19211246
Vascular endothelial growth factor receptor 2 IC50 = 3400.0 nM 5.47 Inhibition of VEGFR2 by microplate scintillation counting 19692247
Aurora kinase B IC50 = 3700.0 nM 5.43 Inhibition of Aurora B by virtual HTS assay 19211246
Aurora kinase B IC50 = 3700.0 nM 5.43 Inhibition of Aurora-B by microplate scintillation counting 19692247
Aurora kinase A IC50 = 4400.0 nM 5.36 Inhibition of Aurora A by virtual HTS assay 19211246
Aurora kinase A IC50 = 4400.0 nM 5.36 Inhibition of Aurora-A by microplate scintillation counting 19692247

Literature References

PubMed DOI Target Context # Activities
19211246 10.1016/j.bmcl.2009.01.054 Insulin receptor 1
19211246 10.1016/j.bmcl.2009.01.054 Proto-oncogene tyrosine-protein kinase Src 1
19211246 10.1016/j.bmcl.2009.01.054 Ephrin type-B receptor 4 1
19211246 10.1016/j.bmcl.2009.01.054 Insulin-like growth factor 1 receptor 1
19211246 10.1016/j.bmcl.2009.01.054 Aurora kinase A 1
19211246 10.1016/j.bmcl.2009.01.054 Aurora kinase B 1
19211246 10.1016/j.bmcl.2009.01.054 Vascular endothelial growth factor receptor 2 1
19211246 10.1016/j.bmcl.2009.01.054 Angiopoietin-1 receptor 1
19211246 10.1016/j.bmcl.2009.01.054 Epidermal growth factor receptor 1
19692247 10.1016/j.bmc.2009.07.047 Aurora kinase A 1
19692247 10.1016/j.bmc.2009.07.047 Aurora kinase B 1
19692247 10.1016/j.bmc.2009.07.047 Epidermal growth factor receptor 1
19692247 10.1016/j.bmc.2009.07.047 Vascular endothelial growth factor receptor 2 1
19692247 10.1016/j.bmc.2009.07.047 Angiopoietin-1 receptor 1

Data from ChEMBL 36 via Core Engine