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Compound Detail

CHEMBL485320

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Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccc3)[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485320
Phase Preclinical
Structure Type MOL
InChI Key IDPINEYUDSPLGM-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

408.3
MW (Da)
4.83
ALogP
4
HBA
3
HBD
79.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
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 -0.82

Activity Summary

IC50 10 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.52 6.52 300.0 2
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 4.93 4.93 11800.0 2
Gallus gallus
CHEMBL613109
 IC50 4.71 4.71 19500.0 1
A-431
CHEMBL614069
 IC50 4.71 4.5967 19500.0 3
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 4.35 4.35 45100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 300.0 nM 6.52 Inhibition of EGFR expressed in human tumor cells 18467105
Epidermal growth factor receptor IC50 = 300.0 nM 6.52 Inhibition of EGFR 20403693
Platelet-derived growth factor receptor beta IC50 = 11800.0 nM 4.93 Inhibition of PDGFRbeta expressed in human tumor cells 18467105
Platelet-derived growth factor receptor beta IC50 = 11800.0 nM 4.93 Inhibition of PDGFRbeta 20403693
Gallus gallus IC50 = 19500.0 nM 4.71 Antiangiogenic activity against fertile leghorn chicken eggs by CAM assay 18467105
A-431 IC50 = 19500.0 nM 4.71 Antiangiogenic activity against human A431 cells 20403693
A-431 IC50 = 28600.0 nM 4.54 Cytotoxicity against human A431 cells 18467105
A-431 IC50 = 28600.0 nM 4.54 Cytotoxicity against human A431 cells 20403693
Vascular endothelial growth factor receptor 1 IC50 = 45100.0 nM 4.35 Inhibition of VEGFR1 expressed in human tumor cells 18467105
Vascular endothelial growth factor receptor 1 IC50 = 45100.0 nM 4.35 Inhibition of VEGFR1 20403693

Literature References

PubMed DOI Target Context # Activities
20403693 10.1016/j.bmcl.2010.03.064 A-431 2
18467105 10.1016/j.bmc.2008.04.019 Epidermal growth factor receptor 1
18467105 10.1016/j.bmc.2008.04.019 Vascular endothelial growth factor receptor 1 1
18467105 10.1016/j.bmc.2008.04.019 Vascular endothelial growth factor receptor 2 1
18467105 10.1016/j.bmc.2008.04.019 Platelet-derived growth factor receptor beta 1
18467105 10.1016/j.bmc.2008.04.019 A-431 1
18467105 10.1016/j.bmc.2008.04.019 Gallus gallus 1
20403693 10.1016/j.bmcl.2010.03.064 Epidermal growth factor receptor 1
20403693 10.1016/j.bmcl.2010.03.064 Vascular endothelial growth factor receptor 1 1
20403693 10.1016/j.bmcl.2010.03.064 Vascular endothelial growth factor receptor 2 1
20403693 10.1016/j.bmcl.2010.03.064 Platelet-derived growth factor receptor beta 1

Data from ChEMBL 36 via Core Engine