Compound Detail
CHEMBL1642594
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C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CNS(C)(=O)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1642594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVTMYUXPWDQIDC-RNXOBYDBSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
4.49
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.77 | 7.5325 | 1.7 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipo... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 86.0 | nM | 7.07 | Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 259.0 | nM | 6.59 | 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