Compound Detail
CHEMBL4467585
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Basic Information
| ChEMBL ID | CHEMBL4467585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUDUHEUIHQZNCV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4596417 |
| Active Moiety | CHEMBL4596417 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
4.37
ALogP
5
HBA
1
HBD
49.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.11 | 9.11 | 0.8 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 8.99 | 8.99 | 1.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.61 | 7.61 | 24.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.7762 | nM | 9.11 | Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cell... | 31112892 |
| Alpha-1D adrenergic receptor | Ki | = | 1.023 | nM | 8.99 | Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed ... | 31112892 |
| Alpha-1B adrenergic receptor | Ki | = | 15.85 | nM | 7.8 | Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed ... | 31112892 |
| Alpha-1A adrenergic receptor | Ki | = | 24.55 | nM | 7.61 | Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed ... | 31112892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31112892 | 10.1016/j.ejmech.2019.05.024 | 5-hydroxytryptamine receptor 1A | 3 |
| 31112892 | 10.1016/j.ejmech.2019.05.024 | Alpha-1A adrenergic receptor | 2 |
| 31112892 | 10.1016/j.ejmech.2019.05.024 | Alpha-1B adrenergic receptor | 2 |
| 31112892 | 10.1016/j.ejmech.2019.05.024 | Alpha-1D adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine