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Compound Detail

CHEMBL339817

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Cc1cc(=O)c(-c2ccc3ccccc3c2)c(-c2ccc(S(C)(=O)=O)cc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339817
Phase Preclinical
Structure Type MOL
InChI Key ZKVANJICKZJPBB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
4.84
ALogP
4
HBA
0
HBD
64.3
PSA (Ų)
0.50
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 C23H18O4S
MW 390.46
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.16

Activity Summary

IC50 1 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.59 5.59 2590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 2590.0 nM 5.59 Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood 15239665

Literature References

PubMed DOI Target Context # Activities
15239665 10.1021/jm049882t Prostaglandin G/H synthase 1 1
15239665 10.1021/jm049882t Prostaglandin G/H synthase 2 1
15239665 10.1021/jm049882t Cyclooxygenase 1
15239665 10.1021/jm049882t Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine