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Compound Detail

CHEMBL276506

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CONC1=NC(=O)/C(=C/c2cc(C(C)C)c(O)c(C(C)C)c2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276506
Phase Preclinical
Structure Type MOL
InChI Key ZPZIQDHHEVEXGH-ZSOIEALJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.76
ALogP
5
HBA
2
HBD
70.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22N2O3S
MW 334.44
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.56

Activity Summary

IC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 570.0 nM 6.24 IC50 against recombinant human Prostaglandin G/H synthase 2 10197959

Literature References

PubMed DOI Target Context # Activities
10197959 10.1021/jm9805081 Prostaglandin G/H synthase 2 2
10197959 10.1021/jm9805081 Prostaglandin G/H synthase 1 2

Data from ChEMBL 36 via Core Engine