Compound Detail
CHEMBL4792905
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Basic Information
| ChEMBL ID | CHEMBL4792905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZCQTZCKJQJPLF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
15
PK Parameters
7
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
4.66
ALogP
5
HBA
1
HBD
57.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | IC50 | 7.68 | 7.68 | 20.8 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 6.72 | 6.72 | 189.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.25 | 6.25 | 567.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 17.52 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 26.93 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 12.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 30.49 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12465.59 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1141.17 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 199.38 | nM | Rattus norvegicus |
| Cmax | 84.25 | nM | Rattus norvegicus |
| F | 8.83 | % | Rattus norvegicus |
| MRT | 1.489 | hr | Rattus norvegicus |
| MRT | 1.942 | hr | Rattus norvegicus |
| T1/2 | 5.754 | hr | Rattus norvegicus |
| T1/2 | 11.03 | hr | Rattus norvegicus |
| Tmax | 0.05 | hr | Rattus norvegicus |
| Tmax | 0.05 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | IC50 | = | 20.8 | nM | 7.68 | Antagonist activity at human alpha1A receptor transfected in HEK293 cells co-tra... | 32949920 |
| Alpha-1D adrenergic receptor | IC50 | = | 189.0 | nM | 6.72 | Antagonist activity at human alpha1D receptor transfected in HEK293 cells co-tra... | 32949920 |
| Unchecked | IC50 | = | 567.9 | nM | 6.25 | Inhibition of 5-alpha reductase in rat liver microsomes assessed as inhibition o... | 32949920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32949920 | 10.1016/j.ejmech.2020.112616 | ADMET | 15 |
| 32949920 | 10.1016/j.ejmech.2020.112616 | Alpha-1A adrenergic receptor | 1 |
| 32949920 | 10.1016/j.ejmech.2020.112616 | Alpha-1B adrenergic receptor | 1 |
| 32949920 | 10.1016/j.ejmech.2020.112616 | Alpha-1D adrenergic receptor | 1 |
| 32949920 | 10.1016/j.ejmech.2020.112616 | Unchecked | 1 |
| 32949920 | 10.1016/j.ejmech.2020.112616 | Huh-7 | 1 |
| 32949920 | 10.1016/j.ejmech.2020.112616 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine