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Compound Detail

CHEMBL116016

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COc1c(Cl)cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116016
Phase Preclinical
Structure Type MOL
InChI Key IYTBFRVLHPFFOH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.7
MW (Da)
4.91
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.59
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 C17H13Cl3N2O3S
MW 431.73
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 7.0 nM 8.15 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 Prostaglandin G/H synthase 2 3
12877584 10.1021/jm030765s Prostaglandin G/H synthase 1 1
12877584 10.1021/jm030765s Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine