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Compound Detail

CHEMBL420609

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COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420609
Phase Preclinical
Structure Type MOL
InChI Key QKVUBIOLQLJVKI-WJDWOHSUSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
3.41
ALogP
3
HBA
3
HBD
91.4
PSA (Ų)
0.71
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 C21H22N2O4
MW 366.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.10

Activity Summary

IC50 7 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 7.7 6.34 20.0 3
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.42 6.42 380.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.97 5.97 1080.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.86 5.86 1390.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 4.71 4.71 19300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 20.0 nM 7.7 Evaluated for the inhibition of cell proliferation induced by VEGF in HUVEC or N... 10893303
Vascular endothelial growth factor receptor 2 IC50 = 380.0 nM 6.42 Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial g... 10893303
Fibroblast growth factor receptor 1 IC50 = 1080.0 nM 5.97 Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1 10893303
Proto-oncogene tyrosine-protein kinase Src IC50 = 1390.0 nM 5.86 Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase 10893303
HUVEC IC50 = 1600.0 nM 5.8 Evaluated for the inhibition of cell proliferation induced by FGF in HUVEC or NI... 10893303
HUVEC IC50 = 3010.0 nM 5.52 Evaluated for the inhibition of cell proliferation induced by PDGF in HUVEC or N... 10893303
Platelet-derived growth factor receptor beta IC50 = 19300.0 nM 4.71 Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta 10893303

Literature References

PubMed DOI Target Context # Activities
10893303 10.1021/jm9906116 HUVEC 4
10893303 10.1021/jm9906116 Vascular endothelial growth factor receptor 2 1
10893303 10.1021/jm9906116 Fibroblast growth factor receptor 1 1
10893303 10.1021/jm9906116 Platelet-derived growth factor receptor beta 1
10893303 10.1021/jm9906116 Proto-oncogene tyrosine-protein kinase Src 1
10893303 10.1021/jm9906116 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine