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Compound Detail

CHEMBL280605

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O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)Nc2ccccc2)co1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280605
Phase Preclinical
Structure Type MOL
InChI Key FIFVGLFJEDRBIS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.45
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2O5
MW 446.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.06

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 12.0 nM 7.92 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

Data from ChEMBL 36 via Core Engine