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Compound Detail

CHEMBL1095464

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Cc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)nc(N)nc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095464
Phase Preclinical
Structure Type MOL
InChI Key KMDRWXNIHZDMQA-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

408.3
MW (Da)
4.95
ALogP
4
HBA
3
HBD
79.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18BrN5
MW 408.30
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.05

Activity Summary

IC50 13 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.7 6.625 200.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.92 5.92 1210.0 1
A-431
CHEMBL614069
 IC50 5.92 5.92 1200.0 4
Epidermal growth factor receptor
CHEMBL203
 IC50 5.04 5.04 9100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 200.0 nM 6.7 Inhibition of VEGFR2 phosphorylation in human U251 cells after 10 mins by FLISA 20403700
Vascular endothelial growth factor receptor 2 IC50 = 250.0 nM 6.6 Inhibition of VEGFR2 expressed in human A431 cells 20558072
Vascular endothelial growth factor receptor 2 IC50 = 250.0 nM 6.6 Inhibition of VEGFR2 tyrosine kinase activity in VEGF-stimulated human U251 cell... 22204741
Vascular endothelial growth factor receptor 2 IC50 = 250.0 nM 6.6 Inhibition of VEGFR2 22370340
A-431 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human A431 cells after 48 hrs by quant dye st... 20403700
A-431 IC50 = 1210.0 nM 5.92 Cytotoxicity against human A431 cells 20558072
NON-PROTEIN TARGET IC50 = 1210.0 nM 5.92 Antiangiogenic activity in fertilized chicken egg by CAM assay 20558072
A-431 IC50 = 1210.0 nM 5.92 Cytotoxicity against EGFR overexpressing human A431 after 12 hrs by cyquant DNA ... 22204741
A-431 IC50 = 1210.0 nM 5.92 Cytotoxicity against human A431 cells overexpressing EGFR 22370340
Epidermal growth factor receptor IC50 = 9100.0 nM 5.04 Inhibition of EGFR phosphorylation in human A431 cells after 10 mins by FLISA 20403700
Epidermal growth factor receptor IC50 = 9190.0 nM 5.04 Inhibition of EGFR expressed in human A431 cells 20558072
Epidermal growth factor receptor IC50 = 9190.0 nM 5.04 Inhibition of EGFR tyrosine kinase activity in EGF-stimulated human A431 cells a... 22204741
Epidermal growth factor receptor IC50 = 9190.0 nM 5.04 Inhibition of EGFR 22370340

Literature References

PubMed DOI Target Context # Activities
20403700 10.1016/j.bmc.2010.03.052 B16-F10 3
22370340 10.1016/j.bmc.2012.01.029 Vascular endothelial growth factor receptor 2 2
22370340 10.1016/j.bmc.2012.01.029 A-431 2
22370340 10.1016/j.bmc.2012.01.029 Platelet-derived growth factor receptor beta 1
20403700 10.1016/j.bmc.2010.03.052 Vascular endothelial growth factor receptor 2 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
22204741 10.1016/j.bmc.2011.11.058 Epidermal growth factor receptor 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

Data from ChEMBL 36 via Core Engine