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Compound Detail

CHEMBL29456

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COc1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29456
Phase Preclinical
Structure Type MOL
InChI Key SECMOZDHIHOGTE-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
3.41
ALogP
5
HBA
1
HBD
87.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13F4N3O3S
MW 415.37
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.49

Activity Summary

IC50 5 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.46 6.46 346.7 2
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 6.46 6.46 346.7 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.2 4.2 63600.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.2 4.2 63095.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 346.74 nM 6.46 Inhibition of human Prostaglandin G/H synthase 2 11563921
Prostaglandin G/H synthase 2 IC50 = 350.0 nM 6.46 In vitro inhibitory concentration required to block human recombinant prostaglan... 9135032
Prostaglandin G/H synthase 2 IC50 = 346.74 nM 6.46 Inhibitory activity against prostaglandin G/H synthase 2 (COX-2) 12383007
Prostaglandin G/H synthase 1 IC50 = 63600.0 nM 4.2 In vitro inhibitory concentration required to block recombinant human prostaglan... 9135032
Prostaglandin G/H synthase 1 IC50 = 63095.73 nM 4.2 Inhibitory activity against prostaglandin G/H synthase 1 (COX-1) 12383007

Literature References

PubMed DOI Target Context # Activities
12383007 10.1021/jm020089e Prostaglandin G/H synthase 1 2
12383007 10.1021/jm020089e Prostaglandin G/H synthase 2 2
11563921 10.1021/jm0101343 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

Data from ChEMBL 36 via Core Engine