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Compound Detail

CHEMBL274990

SC-58125
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CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274990
Name SC-58125
Phase Preclinical
Structure Type MOL
InChI Key JHBIMJKLBUMNAU-UHFFFAOYSA-N
4
Targets
16
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
4.10
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.64
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 C17H12F4N2O2S
MW 384.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.66

Activity Summary

IC50 16 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW982
CHEMBL2366238
 IC50 7.48 7.48 33.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.3 6.855 50.0 12
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 7.16 7.16 70.0 2
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.5 4.5 32000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 221.0 hr Rattus norvegicus
T1/2 221.0 hr Rattus norvegicus
T1/2 221.0 hr Rattus norvegicus
T1/2 220.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW982 IC50 = 33.0 nM 7.48 Inhibition of PGE2 release from bradykinin-stimulated human SW982 cells by fluor... 23581596
Prostaglandin G/H synthase 2 IC50 = 50.0 nM 7.3 In vitro inhibition of prostaglandin G/H synthase 2 (COX-2). 7473585
Prostaglandin G/H synthase 2 IC50 = 66.0 nM 7.18 Inhibition of human COX2 expressed in african green monkey COS cells assessed as... 19523822
Prostaglandin G/H synthase 2 IC50 = 70.0 nM 7.16 IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell ... 10197959
Prostaglandin G/H synthase 2 IC50 = 70.0 nM 7.16 IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line 10197960
Prostaglandin G/H synthase 2 IC50 = 90.0 nM 7.05 Tested for inhibition against Prostaglandin G/H synthase 2 7966148
Prostaglandin G/H synthase 2 IC50 = 90.0 nM 7.05 Inhibition of human Prostaglandin G/H synthase 2 at 10 ug/mL expressed as the me... 9083488
Prostaglandin G/H synthase 2 IC50 = 100.0 nM 7.0 Inhibition of human Prostaglandin G/H synthase 2 11563921
Prostaglandin G/H synthase 2 IC50 = 100.0 nM 7.0 Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme. 10328306
Prostaglandin G/H synthase 2 IC50 = 100.0 nM 7.0 In vitro inhibitory concentration against human Prostaglandin G/H synthase 2 -
Prostaglandin G/H synthase 2 IC50 = 100.0 nM 7.0 In vitro inhibitory concentration required to block human recombinant prostaglan... 9135032
Prostaglandin G/H synthase 2 IC50 = 200.0 nM 6.7 Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expre... -
Prostaglandin G/H synthase 2 IC50 = 310.0 nM 6.51 IC50 against recombinant human Prostaglandin G/H synthase 2 10197959
Prostaglandin G/H synthase 2 IC50 = 310.0 nM 6.51 Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2) 10197960
Prostaglandin G/H synthase 2 IC50 = 1100.0 nM 5.96 Inhibition of COX-2 (unknown origin) 26898334
Prostaglandin G/H synthase 1 IC50 = 32000.0 nM 4.5 Inhibition of human COX1 expressed in african green monkey COS cells assessed as... 19523822

Literature References

PubMed DOI Target Context # Activities
9135032 10.1021/jm960803q Rattus norvegicus 5
10197960 10.1021/jm980570y Rattus norvegicus 5
10197959 10.1021/jm9805081 Rattus norvegicus 4
19398640 10.1128/aac.00048-09 NON-PROTEIN TARGET 2
10197959 10.1021/jm9805081 Prostaglandin G/H synthase 2 2
10197959 10.1021/jm9805081 Prostaglandin G/H synthase 1 2
7966148 10.1021/jm00049a005 Prostaglandin G/H synthase 2 2
10197960 10.1021/jm980570y Prostaglandin G/H synthase 1 2
10197960 10.1021/jm980570y Prostaglandin G/H synthase 2 2
- 10.1016/0960-894X(95)00564-A Prostaglandin G/H synthase 2 1
- 10.1016/S0960-894X(97)00372-7 Prostaglandin G/H synthase 1 1
7473585 10.1021/jm00022a023 Cyclooxygenase 1
7473585 10.1021/jm00022a023 Prostaglandin G/H synthase 1 1
7473585 10.1021/jm00022a023 Prostaglandin G/H synthase 2 1
- 10.1016/0960-894X(95)00564-A Cyclooxygenase 1
11563921 10.1021/jm0101343 Prostaglandin G/H synthase 2 1
26898334 10.1016/j.bmcl.2016.02.029 Prostaglandin G/H synthase 2 1
7966148 10.1021/jm00049a005 Prostaglandin G/H synthase 1 1
10197959 10.1021/jm9805081 Mus musculus 1
10328306 10.1016/s0960-894x(99)00158-4 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine