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Compound Detail

CHEMBL326335

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CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc3c(c2)OCO3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326335
Phase Preclinical
Structure Type MOL
InChI Key DLTZICHLUOWHAV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.8
MW (Da)
3.32
ALogP
6
HBA
0
HBD
70.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13ClN2O4S
MW 376.82
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.01

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 8.22 8.22 6.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 6.0 nM 8.22 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