Compound Detail
CHEMBL245851
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Basic Information
| ChEMBL ID | CHEMBL245851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMVIIJMQXBNBLF-JFCQCOQKSA-N |
4
Targets
6
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
390.9
MW (Da)
3.29
ALogP
3
HBA
2
HBD
81.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.22 | 8.0333 | 6.0 | 3 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3490 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1200.0 | ng.hr.mL-1 | Mus musculus |
| CL | 70.0 | mL.min-1.kg-1 | Mus musculus |
| F | 20.0 | % | Mus musculus |
| T1/2 | 0.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of mouse 11beta-HSD1 by SPA | 17110106 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human 11beta-HSD1 by SPA | 17110106 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 6.026 | nM | 8.22 | Inhibition of 11beta-HSD1 | 18314331 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA | 17110106 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human 11beta-HSD2 by SPA | 17110106 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of mouse 11beta-HSD2 by SPA | 17110106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17110106 | 10.1016/j.bmcl.2006.10.074 | Mus musculus | 4 |
| 17110106 | 10.1016/j.bmcl.2006.10.074 | 11-beta-hydroxysteroid dehydrogenase 1 | 3 |
| 17110106 | 10.1016/j.bmcl.2006.10.074 | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
| 17110106 | 10.1016/j.bmcl.2006.10.074 | ADMET | 1 |
| 18314331 | 10.1016/j.bmcl.2008.02.042 | 11-beta-hydroxysteroid dehydrogenase 1 | 1 |
Data from ChEMBL 36 via Core Engine