Compound Detail
CHEMBL511828
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C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3ccc(C#N)cc3)CC2)cc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL511828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRRFWTVWZPSRQE-JTJYXVOQSA-N |
2
Targets
6
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
5.66
ALogP
3
HBA
1
HBD
64.3
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 9.15 | 8.29 | 0.7 | 5 |
| HeLa CHEMBL399 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1590000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.833 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| T1/2 | 15.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of human cloned 11beta-HSD1 by scintillation proximity assay | 18553955 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 0.76 | nM | 9.12 | Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus... | 19185488 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 3.4 | nM | 8.47 | Inhibition of 11beta-HSD1 in human adipocytes | 18553955 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells | 18553955 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 161.0 | nM | 6.79 | Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells in presenc... | 18553955 |
| HeLa | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human HeLa cells after 72 hrs by alamar blue assay | 19185488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18553955 | 10.1021/jm800310g | Rattus norvegicus | 5 |
| 18553955 | 10.1021/jm800310g | 11-beta-hydroxysteroid dehydrogenase 1 | 4 |
| 18553955 | 10.1021/jm800310g | Liver microsomes | 2 |
| 19185488 | 10.1016/j.bmcl.2009.01.026 | 11-beta-hydroxysteroid dehydrogenase 1 | 1 |
| 19185488 | 10.1016/j.bmcl.2009.01.026 | HeLa | 1 |
| 19185488 | 10.1016/j.bmcl.2009.01.026 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 19185488 | 10.1016/j.bmcl.2009.01.026 | Liver microsomes | 1 |
| 18553955 | 10.1021/jm800310g | 11-beta-hydroxysteroid dehydrogenase type 2 | 1 |
Data from ChEMBL 36 via Core Engine