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Compound Detail

CHEMBL483312

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

Basic Information

ChEMBL ID CHEMBL483312
Phase Preclinical
Structure Type MOL
InChI Key NVASTOUZGCQGCD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
5.09
ALogP
4
HBA
3
HBD
79.6
PSA (Ų)
0.44
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 C21H18F3N5
MW 397.40
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.99

Activity Summary

IC50 4 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gallus gallus
CHEMBL613109
 IC50 7.52 7.52 30.0 1
A-431
CHEMBL614069
 IC50 7.52 6.0667 30.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gallus gallus IC50 = 30.0 nM 7.52 Antiangiogenic activity against fertile leghorn chicken eggs by CAM assay 18467105
A-431 IC50 = 30.0 nM 7.52 Antiangiogenic activity against human A431 cells 20403693
A-431 IC50 = 4600.0 nM 5.34 Cytotoxicity against human A431 cells 18467105
A-431 IC50 = 4600.0 nM 5.34 Cytotoxicity against human A431 cells 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