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Compound Detail

CHEMBL387010

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CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCCC(C#N)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387010
Phase Preclinical
Structure Type MOL
InChI Key XXQVINRKAJUVSG-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

348.9
MW (Da)
4.48
ALogP
3
HBA
1
HBD
62.1
PSA (Ų)
0.87
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 C19H25ClN2O2
MW 348.87
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.05

Activity Summary

IC50 3 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 7.27 6.735 54.0 2
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 6.65 6.65 225.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 54.0 nM 7.27 Inhibition of human 11beta-HSD1 16890427
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 225.0 nM 6.65 Inhibition of mouse 11beta-HSD1 16890427
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 637.0 nM 6.2 Inhibition of human 11beta-HSD1 expressed in HEK cells 16890427

Literature References

PubMed DOI Target Context # Activities
16890427 10.1016/j.bmcl.2006.07.062 11-beta-hydroxysteroid dehydrogenase 1 3
16890427 10.1016/j.bmcl.2006.07.062 11-beta-hydroxysteroid dehydrogenase type 2 2
16890427 10.1016/j.bmcl.2006.07.062 ADMET 1

Data from ChEMBL 36 via Core Engine