Compound Detail
CHEMBL1642596
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CC(=O)NC[C@]1(c2ccccc2)CC[C@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL1642596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BETHBGQFJVIKOK-URORMMCBSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
5.08
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.56
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.66 | 7.8725 | 2.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 6.7 | nM | 8.17 | Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipo... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 129.0 | nM | 6.89 | Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... | 21093258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21093258 | 10.1016/j.bmcl.2010.10.129 | 11-beta-hydroxysteroid dehydrogenase 1 | 4 |
| 21093258 | 10.1016/j.bmcl.2010.10.129 | Liver microsomes | 2 |
| 21093258 | 10.1016/j.bmcl.2010.10.129 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine