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Compound Detail

CHEMBL279336

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CCN(CC)CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279336
Phase Preclinical
Structure Type MOL
InChI Key FZFFKGGXQBZHII-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.7
MW (Da)
5.94
ALogP
6
HBA
1
HBD
49.2
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H35N3OS2
MW 421.68
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 19000.0 nM 4.72 Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2) 10197960

Literature References

PubMed DOI Target Context # Activities
10197960 10.1021/jm980570y Prostaglandin G/H synthase 2 2
10197960 10.1021/jm980570y Prostaglandin G/H synthase 1 2

Data from ChEMBL 36 via Core Engine