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Compound Detail

CHEMBL245647

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CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL245647
Phase Preclinical
Structure Type MOL
InChI Key CBUFQCLXNNQQNG-JFCQCOQKSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

391.9
MW (Da)
3.89
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26ClNO4
MW 391.90
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.60

Activity Summary

IC50 6 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 7.82 7.4533 15.0 3
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 7.29 7.29 51.0 1
11-beta-hydroxysteroid dehydrogenase type 2
CHEMBL3490
 IC50 6.27 6.27 540.0 1
11-beta-hydroxysteroid dehydrogenase type 2
CHEMBL3746
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 15.0 nM 7.82 Inhibition of human 11beta-HSD1 by SPA 17110106
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 15.14 nM 7.82 Inhibition of 11beta-HSD1 18314331
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 51.0 nM 7.29 Inhibition of mouse 11beta-HSD1 by SPA 17110106
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 190.0 nM 6.72 Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA 17110106
11-beta-hydroxysteroid dehydrogenase type 2 IC50 = 540.0 nM 6.27 Inhibition of mouse 11beta-HSD2 by SPA 17110106
11-beta-hydroxysteroid dehydrogenase type 2 IC50 = 3500.0 nM 5.46 Inhibition of human 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