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Compound Detail

CHEMBL1081297

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CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1081297
Phase Preclinical
Structure Type MOL
InChI Key BRBANFJYZRAWJF-ROUUACIJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
3.37
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.83
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 C20H30N2O2S
MW 362.54
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 9.0 9.0 1.0 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 1.0 nM 9.0 Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-in... 20149650
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 40.0 nM 7.4 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
20149650 10.1016/j.bmcl.2010.01.082 Mus musculus 1

Data from ChEMBL 36 via Core Engine