Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL420869

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN(CC)c1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420869
Phase Preclinical
Structure Type MOL
InChI Key IKKRFZWQNJAIGD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

403.9
MW (Da)
4.44
ALogP
5
HBA
0
HBD
55.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN3O2S
MW 403.94
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 80.0 nM 7.1 In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) ... 12877584

Literature References

PubMed DOI Target Context # Activities
12877584 10.1021/jm030765s Rattus norvegicus 4
12877584 10.1021/jm030765s Prostaglandin G/H synthase 2 3
12877584 10.1021/jm030765s Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine