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Compound Detail

CHEMBL344319

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Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344319
Phase Preclinical
Structure Type MOL
InChI Key XZLCDAKBNFQCMU-JYRVWZFOSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
2.83
ALogP
2
HBA
3
HBD
82.2
PSA (Ų)
0.76
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 C17H16N2O3
MW 296.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.14

Activity Summary

IC50 7 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 6.85 5.54 140.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.4 6.035 400.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.43 5.215 3680.0 2
Tyrosine-protein kinase ZAP-70
CHEMBL2803
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor beta IC50 = 140.0 nM 6.85 Inhibitory activity against Platelet-derived growth factor receptor beta 10602697
Vascular endothelial growth factor receptor 2 IC50 = 400.0 nM 6.4 Inhibitory activity of compound against VEGF induced cell proliferation 10602697
Vascular endothelial growth factor receptor 2 IC50 = 2140.0 nM 5.67 Inhibitory activity against Vascular endothelial growth factor receptor 2 10602697
Fibroblast growth factor receptor 1 IC50 = 3680.0 nM 5.43 Inhibitory activity against Fibroblast growth factor receptor 1 10602697
Fibroblast growth factor receptor 1 IC50 = 10100.0 nM 5.0 Inhibitory activity of compound against FGF induced cell proliferation 10602697
Tyrosine-protein kinase ZAP-70 IC50 = 25000.0 nM 4.6 Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells 19674816
Platelet-derived growth factor receptor beta IC50 = 58400.0 nM 4.23 Inhibitory activity of compound against PDGF induced cell proliferation 10602697

Literature References

PubMed DOI Target Context # Activities
10602697 10.1021/jm9904295 Vascular endothelial growth factor receptor 2 2
10602697 10.1021/jm9904295 Fibroblast growth factor receptor 1 2
10602697 10.1021/jm9904295 Platelet-derived growth factor receptor beta 2
10602697 10.1021/jm9904295 Epidermal growth factor receptor 2
- 10.6019/CHEMBL3301361 No relevant target 2
19674816 10.1016/j.ejmech.2009.07.018 Tyrosine-protein kinase ZAP-70 1

Data from ChEMBL 36 via Core Engine