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Compound Detail

CHEMBL1232083

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CC(C)COc1c(Cl)cc2c(c1Cl)O[C@@H](C(F)(F)F)C(C(=O)O)=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1232083
Phase Preclinical
Structure Type MOL
InChI Key FQKMILFVTQADHR-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

385.2
MW (Da)
4.82
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13Cl2F3O4
MW 385.17
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.20

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 2.0 nM 8.7 Inhibition of human COX1 20709553

Literature References

PubMed DOI Target Context # Activities
20709553 10.1016/j.bmcl.2010.07.054 Prostaglandin G/H synthase 1 1
20709553 10.1016/j.bmcl.2010.07.054 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine