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Compound Detail

CHEMBL92154

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CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92154
Phase Preclinical
Structure Type MOL
InChI Key VZCIAZMKVAJRCL-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
2
PK Parameters
16
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
4.71
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.81
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 C20H19FO2S
MW 342.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.54

Activity Summary

IC50 8 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 8.96 8.28 1.1 5
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 6.85 5.7967 140.0 3

Pharmacokinetic Data

Parameter Value Units Species
F 58.0 % Rattus norvegicus
T1/2 2.3 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 = 1.1 nM 8.96 Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressi... -
Prostaglandin G/H synthase 2 IC50 = 7.586 nM 8.12 Inhibition of human Prostaglandin G/H synthase 2 11563921
Prostaglandin G/H synthase 2 IC50 = 7.5 nM 8.12 Inhibition of recombinant human COX-2 expressed in Baculovirus infected sf9 cell... 30396033
Prostaglandin G/H synthase 2 IC50 = 8.0 nM 8.1 Inhibitory activity against prostaglandin G/H synthase 2 (COX-2). 8568815
Prostaglandin G/H synthase 2 IC50 = 8.0 nM 8.1 In vitro inhibitory activity against inducible form of human recombinant Prostag... -
Prostaglandin G/H synthase 1 IC50 = 140.0 nM 6.85 Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressi... -
Prostaglandin G/H synthase 1 IC50 = 5400.0 nM 5.27 Inhibitory activity against prostaglandin G/H synthase 1 (COX-1). 8568815
Prostaglandin G/H synthase 1 IC50 = 5400.0 nM 5.27 In vitro inhibitory activity against constitutive form of human recombinant Pros... -

Literature References

PubMed DOI Target Context # Activities
8568815 10.1021/jm950664x Rattus norvegicus 4
- 10.1016/0960-894X(95)00131-C Rattus norvegicus 2
- 10.1016/S0960-894X(96)00501-X Prostaglandin G/H synthase 2 1
- 10.1016/S0960-894X(96)00501-X Prostaglandin G/H synthase 1 1
- 10.1016/S0960-894X(96)00501-X Rattus norvegicus 1
- 10.1016/S0960-894X(96)00501-X Cyclooxygenase 1
11563921 10.1021/jm0101343 Prostaglandin G/H synthase 2 1
8568815 10.1021/jm950664x Prostaglandin G/H synthase 2 1
8568815 10.1021/jm950664x Prostaglandin G/H synthase 1 1
8568815 10.1021/jm950664x Cyclooxygenase 1
8568815 10.1021/jm950664x ADMET 1
- 10.1016/0960-894X(95)00131-C Prostaglandin G/H synthase 1 1
- 10.1016/0960-894X(95)00131-C Prostaglandin G/H synthase 2 1
- 10.1016/0960-894X(95)00131-C No relevant target 1
- 10.1016/0960-894X(95)00131-C Cyclooxygenase 1
30396033 10.1016/j.ejmech.2018.10.054 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine