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Compound Detail

CHEMBL2380869

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COC(=O)c1onc(-c2ccc(Cl)o2)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2380869
Phase Preclinical
Structure Type MOL
InChI Key IDSIKSBJODVQQS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

303.7
MW (Da)
4.04
ALogP
5
HBA
0
HBD
65.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10ClNO4
MW 303.70
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.72 4.72 19200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 19200.0 nM 4.72 Inhibition of COX-1 in human whole blood assessed as inhibition of serum TXB2 le... 23651359

Literature References

PubMed DOI Target Context # Activities
23651359 10.1021/jm301905a COX-1/COX-2 1
23651359 10.1021/jm301905a Prostaglandin G/H synthase 2 1
23651359 10.1021/jm301905a Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine