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Compound Detail

CHEMBL383146

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O=C(CS(=O)(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383146
Phase Preclinical
Structure Type MOL
InChI Key PDXUGNITDTZZFN-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

328.3
MW (Da)
3.36
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.81
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 C15H11F3O3S
MW 328.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.46

Activity Summary

IC50 3 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 6.73 6.7233 187.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2667 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 187.0 nM 6.73 Inhibition of human 11beta-HSD1 expressed in CHO cells 17490884
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 190.0 nM 6.72 Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1 15911270
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 190.0 nM 6.72 Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of... 19053753

Literature References

PubMed DOI Target Context # Activities
17490884 10.1016/j.bmc.2007.04.035 11-beta-hydroxysteroid dehydrogenase type 2 2
15911270 10.1016/j.bmcl.2005.03.093 11-beta-hydroxysteroid dehydrogenase 1 1
15911270 10.1016/j.bmcl.2005.03.093 11-beta-hydroxysteroid dehydrogenase type 2 1
17490884 10.1016/j.bmc.2007.04.035 11-beta-hydroxysteroid dehydrogenase 1 1
17490884 10.1016/j.bmc.2007.04.035 No relevant target 1
19053753 10.1021/jm801073z 11-beta-hydroxysteroid dehydrogenase 1 1

Data from ChEMBL 36 via Core Engine