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Compound Detail

CHEMBL149201

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Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149201
Phase Preclinical
Structure Type MOL
InChI Key APYYTEJNOZQZNA-MOSHPQCFSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
4.81
ALogP
2
HBA
3
HBD
82.2
PSA (Ų)
0.55
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 C24H22N2O3
MW 386.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.16

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.0 7.48 10.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.85 5.925 140.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.64 5.32 2290.0 2
SARS-CoV-2
CHEMBL4303835
 IC50 5.39 5.39 4100.0 2
Epidermal growth factor receptor
CHEMBL203
 IC50 4.66 4.66 21900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor beta IC50 = 10.0 nM 8.0 Inhibitory activity against Platelet-derived growth factor receptor beta 10602697
Platelet-derived growth factor receptor beta IC50 = 110.0 nM 6.96 Inhibitory activity of compound against PDGF induced cell proliferation 10602697
Vascular endothelial growth factor receptor 2 IC50 = 140.0 nM 6.85 Inhibitory activity against Vascular endothelial growth factor receptor 2 10602697
Fibroblast growth factor receptor 1 IC50 = 2290.0 nM 5.64 Inhibitory activity against Fibroblast growth factor receptor 1 10602697
SARS-CoV-2 IC50 = 4100.0 nM 5.39 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 4100.0 nM 5.39 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
Vascular endothelial growth factor receptor 2 IC50 = 10000.0 nM 5.0 Inhibitory activity of compound against VEGF induced cell proliferation 10602697
Fibroblast growth factor receptor 1 IC50 = 10000.0 nM 5.0 Inhibitory activity of compound against FGF induced cell proliferation 10602697
Epidermal growth factor receptor IC50 = 21900.0 nM 4.66 Inhibitory activity against ligand-dependent EGF cell proliferation 10602697

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 3
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
17618113 10.1016/j.bmcl.2007.06.058 Fibroblast growth factor receptor 1 2
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/CHEMBL4495565 ADMET 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine