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Compound Detail

CHEMBL16127

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C=CCONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16127
Phase Preclinical
Structure Type MOL
InChI Key VOOYURWLZHBICA-VBKFSLOCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
4.66
ALogP
5
HBA
2
HBD
70.9
PSA (Ų)
0.34
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 C21H28N2O3S
MW 388.53
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.63

Activity Summary

IC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 5.8 5.8 1600.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 1600.0 nM 5.8 IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell ... 10197959
Prostaglandin G/H synthase 2 IC50 = 2700.0 nM 5.57 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