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Compound Detail

CHEMBL345753

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CCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345753
Phase Preclinical
Structure Type MOL
InChI Key NLNLLSKFRIJAAN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.06
ALogP
7
HBA
1
HBD
100.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO7
MW 387.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.89 5.585 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Inhibition of human coronary artery smooth muscle cells (SMC's) proliferation, i... 11229768
NON-PROTEIN TARGET IC50 = 5200.0 nM 5.28 Evaluated for inhibition of proliferation of human coronary artery endothelial c... 11229768

Literature References

PubMed DOI Target Context # Activities
11229768 10.1016/s0960-894x(00)00717-4 NON-PROTEIN TARGET 2
11229768 10.1016/s0960-894x(00)00717-4 Unchecked 1

Data from ChEMBL 36 via Core Engine