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Compound Detail

CHEMBL1095465

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COc1ccc(OC)c(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095465
Phase Preclinical
Structure Type MOL
InChI Key SMXAGMTVWRGJRI-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

454.3
MW (Da)
4.65
ALogP
6
HBA
3
HBD
98.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20BrN5O2
MW 454.33
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.79

Activity Summary

IC50 16 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.62 5.33 240.0 4
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.22 5.745 600.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.88 5.88 1320.0 1
A-431
CHEMBL614069
 IC50 5.25 5.25 5600.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 5.05 5.05 8900.0 3
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 4.51 4.4533 31100.0 3

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 tyrosine kinase activity in EGF-stimulated human A431 cells a... 22204741
Vascular endothelial growth factor receptor 2 IC50 = 600.0 nM 6.22 Inhibition of VEGFR2 phosphorylation in human U251 cells after 10 mins by FLISA 20403700
Vascular endothelial growth factor receptor 2 IC50 = 620.0 nM 6.21 Inhibition of VEGFR2 expressed in human A431 cells 20558072
Vascular endothelial growth factor receptor 2 IC50 = 620.0 nM 6.21 Inhibition of VEGFR2 22370340
NON-PROTEIN TARGET IC50 = 1320.0 nM 5.88 Antiangiogenic activity in fertilized chicken egg by CAM assay 20558072
A-431 IC50 = 5600.0 nM 5.25 Cytotoxicity against EGFR overexpressing human A431 after 12 hrs by cyquant DNA ... 22204741
Platelet-derived growth factor receptor beta IC50 = 8900.0 nM 5.05 Inhibition of PDGFRbeta phosphorylation in human SF539 cells after 10 mins by FL... 20403700
Platelet-derived growth factor receptor beta IC50 = 8920.0 nM 5.05 Inhibition of PDGFRbeta expressed in human A431 cells 20558072
Platelet-derived growth factor receptor beta IC50 = 8920.0 nM 5.05 Inhibition of PDGFRbeta 22370340
Epidermal growth factor receptor IC50 = 12600.0 nM 4.9 Inhibition of EGFR phosphorylation in human A431 cells after 10 mins by FLISA 20403700
Epidermal growth factor receptor IC50 = 12620.0 nM 4.9 Inhibition of EGFR expressed in human A431 cells 20558072
Epidermal growth factor receptor IC50 = 12620.0 nM 4.9 Inhibition of EGFR 22370340
Vascular endothelial growth factor receptor 1 IC50 = 31100.0 nM 4.51 Inhibition of VEGFR1 phosphorylation in human A498 cells after 10 mins by FLISA 20403700
Vascular endothelial growth factor receptor 1 IC50 = 31100.0 nM 4.51 Inhibition of VEGFR1 22370340
Vascular endothelial growth factor receptor 2 IC50 = 45400.0 nM 4.34 Inhibition of VEGFR2 tyrosine kinase activity in VEGF-stimulated human U251 cell... 22204741
Vascular endothelial growth factor receptor 1 IC50 = 45900.0 nM 4.34 Inhibition of VEGFR1 tyrosine kinase activity in VEGF-stimulated human A498 cell... 22204741

Literature References

PubMed DOI Target Context # Activities
22370340 10.1016/j.bmc.2012.01.029 Vascular endothelial growth factor receptor 2 2
22204741 10.1016/j.bmc.2011.11.058 Epidermal growth factor receptor 1
22370340 10.1016/j.bmc.2012.01.029 A-431 1
22370340 10.1016/j.bmc.2012.01.029 Platelet-derived growth factor receptor beta 1
22370340 10.1016/j.bmc.2012.01.029 Vascular endothelial growth factor receptor 1 1
22370340 10.1016/j.bmc.2012.01.029 Epidermal growth factor receptor 1
22204741 10.1016/j.bmc.2011.11.058 A-431 1
22204741 10.1016/j.bmc.2011.11.058 Platelet-derived growth factor receptor beta 1
22204741 10.1016/j.bmc.2011.11.058 Vascular endothelial growth factor receptor 1 1
22204741 10.1016/j.bmc.2011.11.058 Vascular endothelial growth factor receptor 2 1
20403700 10.1016/j.bmc.2010.03.052 Vascular endothelial growth factor receptor 2 1
20558072 10.1016/j.bmc.2010.05.049 NON-PROTEIN TARGET 1
20558072 10.1016/j.bmc.2010.05.049 A-431 1
20558072 10.1016/j.bmc.2010.05.049 Platelet-derived growth factor receptor beta 1
20558072 10.1016/j.bmc.2010.05.049 Vascular endothelial growth factor receptor 2 1
20558072 10.1016/j.bmc.2010.05.049 Epidermal growth factor receptor 1
20403700 10.1016/j.bmc.2010.03.052 A-431 1
20403700 10.1016/j.bmc.2010.03.052 Platelet-derived growth factor receptor beta 1
20403700 10.1016/j.bmc.2010.03.052 Vascular endothelial growth factor receptor 1 1
20403700 10.1016/j.bmc.2010.03.052 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine