Compound Detail
CHEMBL223804
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NC(=O)[C@]12CC3C[C@H](CC(C1)[C@@H]3NC(=O)C1(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC1)C2
Basic Information
| ChEMBL ID | CHEMBL223804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZQSUCROPTURHG-LYGRSXDVSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
2.55
ALogP
5
HBA
2
HBD
91.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.1
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 8.0 | nM | 8.1 | Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled... | 16996734 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 15.0 | nM | 7.82 | Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled... | 16996734 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition... | 16996734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16996734 | 10.1016/j.bmcl.2006.08.129 | 11-beta-hydroxysteroid dehydrogenase 1 | 3 |
| 16996734 | 10.1016/j.bmcl.2006.08.129 | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
| 16996734 | 10.1016/j.bmcl.2006.08.129 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine