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Compound Detail

CHEMBL4567742

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COc1ccc(-c2c(-c3ccc(NC(C)=O)cc3)noc2CC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567742
Phase Preclinical
Structure Type MOL
InChI Key IAOSJEXFHSRYOC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
3.60
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O5
MW 366.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 12000.0 nM 4.92 Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric ass... 30590258

Literature References

PubMed DOI Target Context # Activities
30590258 10.1016/j.ejmech.2018.12.029 Prostaglandin G/H synthase 1 2
30590258 10.1016/j.ejmech.2018.12.029 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine