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Compound Detail

CHEMBL42801

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Cc1c(CN(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42801
Phase Preclinical
Structure Type MOL
InChI Key IOUKACTYDLOGHU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
4.06
ALogP
4
HBA
0
HBD
42.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23FN2O2S
MW 386.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.59

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 100000.0 nM 4.0 In vitro inhibitory activity against human prostaglandin G/H synthase 2 9171872

Literature References

PubMed DOI Target Context # Activities
9171872 10.1021/jm970036a Prostaglandin G/H synthase 2 1
9171872 10.1021/jm970036a Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine