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Compound Detail

CHEMBL30312

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O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)Nc2ccc(Cl)cc2)co1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30312
Phase Preclinical
Structure Type MOL
InChI Key OVRFWTPNGWHUQM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

480.9
MW (Da)
5.10
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25ClN2O5
MW 480.95
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.25

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 6.0 nM 8.22 Inhibitory activity against platelet aggregation, induced by arachidonic acid in... 8496908

Literature References

PubMed DOI Target Context # Activities
8496908 10.1021/jm00062a013 No relevant target 1
8496908 10.1021/jm00062a013 Homo sapiens 1
8496908 10.1021/jm00062a013 Mus musculus 1

Data from ChEMBL 36 via Core Engine