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Compound Detail

CHEMBL1080752

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CN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(CC(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080752
Phase Preclinical
Structure Type MOL
InChI Key HDJSSAZLTKENCZ-GJZGRUSLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

322.5
MW (Da)
2.35
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.86
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 C17H26N2O2S
MW 322.47
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 9.59 9.59 0.3 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 9.48 9.48 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 0.26 nM 9.59 Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-in... 20149650
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 0.33 nM 9.48 Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-in... 20149650

Literature References

PubMed DOI Target Context # Activities
20149650 10.1016/j.bmcl.2010.01.082 11-beta-hydroxysteroid dehydrogenase 1 2

Data from ChEMBL 36 via Core Engine