Compound Detail
CHEMBL4450502
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Basic Information
| ChEMBL ID | CHEMBL4450502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEQATYGPOXRDTP-DFGXFYAUSA-N |
1
Targets
2
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
292.4
MW (Da)
3.76
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.87
Ki 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 5.87 | 5.87 | 1340.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.13 | hr | Mus musculus |
| T1/2 | 0.3 | hr | Homo sapiens |
| T1/2 | 48.0 | hr | Homo sapiens |
| T1/2 | 6.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 210.0 | nM | 6.68 | Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unkn... | 31294974 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 1340.0 | nM | 5.87 | Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unkn... | 31294974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31294974 | 10.1021/acs.jmedchem.9b00187 | ADMET | 4 |
| 31294974 | 10.1021/acs.jmedchem.9b00187 | 3T3-L1 | 2 |
| 31294974 | 10.1021/acs.jmedchem.9b00187 | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 31294974 | 10.1021/acs.jmedchem.9b00187 | No relevant target | 1 |
| 31294974 | 10.1021/acs.jmedchem.9b00187 | 11-beta-hydroxysteroid dehydrogenase type 2 | 1 |
Data from ChEMBL 36 via Core Engine