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Compound Detail

CHEMBL1081251

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

Basic Information

ChEMBL ID CHEMBL1081251
Phase Preclinical
Structure Type MOL
InChI Key KOHHGIMNTRTWRH-KBPBESRZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
2.06
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24N2O2S
MW 308.45
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.97

Activity Summary

IC50 2 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 9.96 9.96 0.1 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 9.44 9.44 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 0.11 nM 9.96 Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-in... 20149650
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 0.36 nM 9.44 Displacement of [3H]cortisone from mouse 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