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Compound Detail

CHEMBL462709

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COc1c(C(C)(C)C)cc(-c2cc(=S)ss2)cc1C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462709
Phase Preclinical
Structure Type MOL
InChI Key ADYCDQRKYSUEAJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.6
MW (Da)
6.81
ALogP
4
HBA
0
HBD
9.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24OS3
MW 352.59
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.04

Activity Summary

IC50 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.33 7.33 47.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 47.2 nM 7.33 Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as effect ... 19056264

Literature References

PubMed DOI Target Context # Activities
19056264 10.1016/j.bmcl.2008.11.045 Prostaglandin G/H synthase 1 1
19056264 10.1016/j.bmcl.2008.11.045 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine