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Compound Detail

CHEMBL313821

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COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313821
Phase Preclinical
Structure Type MOL
InChI Key JROBWQZZQGDCLF-QNGOZBTKSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
5.08
ALogP
3
HBA
3
HBD
91.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N2O4
MW 442.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.18

Activity Summary

IC50 8 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.22 7.22 60.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.1 7.1 80.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.08 6.08 840.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 6.06 6.06 870.0 1
HUVEC
CHEMBL613979
 IC50 5.89 5.25 1280.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 60.0 nM 7.22 Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial g... 10893303
Fibroblast growth factor receptor 1 IC50 = 80.0 nM 7.1 Evaluated for inhibitory activity towards Fibroblast growth factor receptor 1 10893303
Proto-oncogene tyrosine-protein kinase Src IC50 = 840.0 nM 6.08 Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase 10893303
Platelet-derived growth factor receptor beta IC50 = 870.0 nM 6.06 Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta 10893303
HUVEC IC50 = 1280.0 nM 5.89 Evaluated for the inhibition of cell proliferation induced by PDGF in HUVEC or N... 10893303
HUVEC IC50 = 2700.0 nM 5.57 Evaluated for the inhibition of cell proliferation induced by VEGF in HUVEC or N... 10893303
HUVEC IC50 = 6910.0 nM 5.16 Evaluated for the inhibition of cell proliferation induced by FGF in HUVEC or NI... 10893303
HUVEC IC50 = 41500.0 nM 4.38 Evaluated for the inhibition of cell proliferation induced by EGF in HUVEC or NI... 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