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Compound Detail

CHEMBL29920

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NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29920
Phase Preclinical
Structure Type MOL
InChI Key MQPLMBSDWYIIID-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.21
ALogP
4
HBA
1
HBD
78.0
PSA (Ų)
0.77
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 C16H12F3N3O2S
MW 367.35
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.54

Activity Summary

IC50 9 meas. best 7.5
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.5 7.328 32.0 5
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 7.5 7.5 31.6 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.26 4.26 55100.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.26 4.26 54954.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 32.0 nM 7.5 Inhibitory concentration against human prostaglandin G/H synthase 2 at 25 degree... 11814774
Prostaglandin G/H synthase 2 IC50 = 32.0 nM 7.5 In vitro inhibitory concentration required to block human recombinant prostaglan... 9135032
Prostaglandin G/H synthase 2 IC50 = 31.62 nM 7.5 Inhibitory activity against prostaglandin G/H synthase 2 (COX-2) 12383007
Prostaglandin G/H synthase 2 IC50 = 32.36 nM 7.49 Inhibition of human Prostaglandin G/H synthase 2 11563921
Prostaglandin G/H synthase 2 IC50 = 45.0 nM 7.35 Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cell... 31774676
Prostaglandin G/H synthase 2 IC50 = 160.0 nM 6.8 Inhibition of human recombinant COX-2 by enzyme immunoassay 24650702
Prostaglandin G/H synthase 1 IC50 = 55100.0 nM 4.26 In vitro inhibitory concentration required to block recombinant human prostaglan... 9135032
Prostaglandin G/H synthase 1 IC50 = 54954.09 nM 4.26 Inhibitory activity against prostaglandin G/H synthase 1 (COX-1) 12383007

Literature References

PubMed DOI Target Context # Activities
9135032 10.1021/jm960803q Rattus norvegicus 3
12383007 10.1021/jm020089e Prostaglandin G/H synthase 1 2
12383007 10.1021/jm020089e Prostaglandin G/H synthase 2 2
24650702 10.1016/j.bmc.2014.02.032 ADMET 2
31774676 10.1021/acs.jnatprod.9b00538 Prostaglandin G/H synthase 2 2
11563921 10.1021/jm0101343 Prostaglandin G/H synthase 2 1
11814774 10.1016/s0960-894x(01)00825-3 Prostaglandin G/H synthase 2 1
9135032 10.1021/jm960803q Prostaglandin G/H synthase 1 1
9135032 10.1021/jm960803q Prostaglandin G/H synthase 2 1
12383007 10.1021/jm020089e Unchecked 1
16680159 10.1038/nchembio790 PC-3 1
24650702 10.1016/j.bmc.2014.02.032 Prostaglandin G/H synthase 1 1
24650702 10.1016/j.bmc.2014.02.032 Prostaglandin G/H synthase 2 1
24650702 10.1016/j.bmc.2014.02.032 Unchecked 1

Data from ChEMBL 36 via Core Engine