Compound Detail
CHEMBL223138
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O=C(N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CCC1
Basic Information
| ChEMBL ID | CHEMBL223138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCQSMWWPXGIWEA-DRQKDHDASA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
3.54
ALogP
5
HBA
2
HBD
85.8
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.43
Ki 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | Ki | 6.57 | 6.57 | 270.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3490 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 17.0 | nM | 7.77 | Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled... | 16996734 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition... | 16996734 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 270.0 | nM | 6.57 | Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled... | 16996734 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA | 16996734 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of human 11beta-HSD2 assessed as cortisol disappearance by SPA | 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