Compound Detail
CHEMBL220883
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O=C(N[C@H]1C2C[C@H]3CC1C[C@@](C(=O)O)(C2)C3)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL220883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVRJUYYCTLYDFA-LYGRSXDVSA-N |
3
Targets
4
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
3.15
ALogP
5
HBA
2
HBD
85.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.35
Ki 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3490 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 197000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 1.667 | mL.min-1.kg-1 | Mus musculus |
| F | 107.0 | % | Mus musculus |
| T1/2 | 2.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 7.0 | nM | 8.15 | Inhibition of human truncated 11beta-HSD1 assessed as inhibition of radiolabeled... | 16996734 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition... | 16996734 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 500.0 | nM | 6.3 | Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled... | 16996734 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA | 16996734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16996734 | 10.1016/j.bmcl.2006.08.129 | Mus musculus | 4 |
| 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