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Compound Detail

CHEMBL394884

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COc1ccc(OC(C)(C)C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394884
Phase Preclinical
Structure Type MOL
InChI Key MNVKIDPRYUGTTG-SMGMVZIQSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
2.65
ALogP
4
HBA
2
HBD
90.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H30N2O4
MW 386.49
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.39

Activity Summary

IC50 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 8.4 8.4 4.0 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 8.22 8.04 6.0 3
11-beta-hydroxysteroid dehydrogenase type 2
CHEMBL3746
 IC50 4.75 4.75 18000.0 1
11-beta-hydroxysteroid dehydrogenase type 2
CHEMBL3490
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 4.0 nM 8.4 Inhibition of mouse 11beta-HSD1 by SPA 17110106
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 6.0 nM 8.22 Inhibition of human 11beta-HSD1 by SPA 17110106
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 6.026 nM 8.22 Inhibition of 11beta-HSD1 18314331
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 21.0 nM 7.68 Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA 17110106
11-beta-hydroxysteroid dehydrogenase type 2 IC50 = 18000.0 nM 4.75 Inhibition of human 11beta-HSD2 by SPA 17110106
11-beta-hydroxysteroid dehydrogenase type 2 IC50 = 55000.0 nM 4.26 Inhibition of mouse 11beta-HSD2 by SPA 17110106

Literature References

PubMed DOI Target Context # Activities
17110106 10.1016/j.bmcl.2006.10.074 11-beta-hydroxysteroid dehydrogenase 1 3
17110106 10.1016/j.bmcl.2006.10.074 11-beta-hydroxysteroid dehydrogenase type 2 2
17110106 10.1016/j.bmcl.2006.10.074 ADMET 1
18314331 10.1016/j.bmcl.2008.02.042 11-beta-hydroxysteroid dehydrogenase 1 1

Data from ChEMBL 36 via Core Engine