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Compound Detail

CHEMBL1147

HYDROXYLATED DERIVATIVE
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NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2CO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1147
Name HYDROXYLATED DERIVATIVE
Phase Preclinical
Structure Type MOL
InChI Key UJSFKTUZOASIPA-UHFFFAOYSA-N

Known Names

Hydroxylated derivative (metabolite 1)
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
1
Known Names

Molecular Properties

330.4
MW (Da)
2.15
ALogP
5
HBA
2
HBD
106.4
PSA (Ų)
0.76
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 C16H14N2O4S
MW 330.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.84

Activity Summary

IC50 7 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.75 6.7467 180.0 3
Homo sapiens
CHEMBL372
 IC50 6.48 6.48 329.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 180.0 nM 6.75 In Vitro activity of compound against human recombinant Prostaglandin G/H syntha... 10715145
Prostaglandin G/H synthase 2 IC50 = 180.0 nM 6.75 In Vitro activity of compound against human recombinant Prostaglandin G/H syntha... 10715145
Prostaglandin G/H synthase 2 IC50 = 181.97 nM 6.74 Inhibition of human Prostaglandin G/H synthase 2 11563921
Homo sapiens IC50 = 329.0 nM 6.48 In vitro assay for PGE-2 production as a function of COX-2 inhibition in whole h... 10715145
Homo sapiens IC50 = 329.0 nM 6.48 In vitro assay for PGE-2 production as a function of COX-2 inhibition in whole h... 10715145

Literature References

PubMed DOI Target Context # Activities
10715145 10.1021/jm990577v Rattus norvegicus 6
10715145 10.1021/jm990577v Homo sapiens 4
10715145 10.1021/jm990577v Prostaglandin G/H synthase 1 2
10715145 10.1021/jm990577v Prostaglandin G/H synthase 2 2
11563921 10.1021/jm0101343 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine