Compound Detail
CHEMBL463978
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Basic Information
| ChEMBL ID | CHEMBL463978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDPRNGAPPNPYQQ-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
429.0
MW (Da)
2.22
ALogP
6
HBA
1
HBD
82.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 7.02 | 7.02 | 96.0 | 2 |
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 5.48 | 5.48 | 3341.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 5.48 | 5.48 | 3341.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 21.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 96.0 | nM | 7.02 | Inhibition of mouse 11beta-HSD1 | 18652443 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 96.0 | nM | 7.02 | Inhibition of mouse 11beta-HSD1 | 24294985 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 96.0 | nM | 7.02 | Inhibition of mouse 11beta-HSD1 using steroid as substrate incubated for 20 to 3... | 32088493 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 3341.0 | nM | 5.48 | Inhibition of human 11beta-HSD1 | 18652443 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 3341.0 | nM | 5.48 | Inhibition of human 11beta-HSD1 | 24294985 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 3341.0 | nM | 5.48 | Inhibition of human 11beta-HSD1 using steroid as substrate incubated for 20 to 3... | 32088493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 18652443 | 10.1021/jm800369f | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 24294985 | 10.1021/jm4014746 | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 32088493 | 10.1016/j.ejmech.2020.112134 | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 18652443 | 10.1021/jm800369f | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 24294985 | 10.1021/jm4014746 | 11-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 24294985 | 10.1021/jm4014746 | Mus musculus | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine