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Compound Detail

CHEMBL299567

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COc1ccc(-c2ccccc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299567
Phase Preclinical
Structure Type MOL
InChI Key KZIVRPXSIUTGGU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.9
MW (Da)
5.09
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.64
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClO3S
MW 372.87
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.94 4.94 11400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 11400.0 nM 4.94 In vitro inhibitory activity against human recombinant prostaglandin G/H synthas... 8627608

Literature References

PubMed DOI Target Context # Activities
8627608 10.1021/jm950878e Prostaglandin G/H synthase 2 1
8627608 10.1021/jm950878e Prostaglandin G/H synthase 1 1
8627608 10.1021/jm950878e Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine