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Compound Detail

CHEMBL129299

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Cc1cc(=O)c(Oc2ccc(C(=O)O)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129299
Phase Preclinical
Structure Type MOL
InChI Key HYCPIFKKZKYDMY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
3.51
ALogP
6
HBA
1
HBD
110.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16O7S
MW 400.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.13

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 10000.0 nM 5.0 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