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Compound Detail

CHEMBL4866509

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COc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866509
Phase Preclinical
Structure Type MOL
InChI Key KNSDKKULYXMREW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
1.80
ALogP
7
HBA
2
HBD
106.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23NO6S
MW 381.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.77 4.77 17100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 17100.0 nM 4.77 Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activi... 34279934

Literature References

PubMed DOI Target Context # Activities
34279934 10.1021/acs.jmedchem.1c00890 Prostaglandin G/H synthase 2 2
34279934 10.1021/acs.jmedchem.1c00890 Prostaglandin G/H synthase 1 2

Data from ChEMBL 36 via Core Engine