Compound Detail
CHEMBL1095047
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Basic Information
| ChEMBL ID | CHEMBL1095047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJRJQNDIYCDCNX-BAPHQMLMSA-N |
1
Targets
5
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
276.4
MW (Da)
2.41
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.4 | 8.055 | 4.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.9 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 1.4 | nM | 8.85 | Inhibition of human 11-beta-HSD1 | 20363126 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of 11beta-HSD1 in human liver microsomes assessed as conversion of [3... | 26596711 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 4.1 | nM | 8.39 | Inhibition of 11betaHSD1 expressed in HEK cells | 24900382 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 4.15 | nM | 8.38 | Inhibition of human 11-beta-HSD1 expressed in HEK293 cells co-transfected with G... | 20363126 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as subst... | 28818766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20363126 | 10.1016/j.bmcl.2010.03.032 | Mus musculus | 6 |
| 20363126 | 10.1016/j.bmcl.2010.03.032 | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 24294985 | 10.1021/jm4014746 | Mus musculus | 2 |
| 26596711 | 10.1016/j.bmc.2015.11.004 | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 28818766 | 10.1016/j.ejmech.2017.08.003 | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 20363126 | 10.1016/j.bmcl.2010.03.032 | Liver microsomes | 1 |
| 24900382 | 10.1021/ml300144n | 11-beta-hydroxysteroid dehydrogenase 1 | 1 |
| 28818766 | 10.1016/j.ejmech.2017.08.003 | 11-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 28818766 | 10.1016/j.ejmech.2017.08.003 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine