Compound Detail
CHEMBL4462768
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O=C(O)C(=O)O.c1ccc(OCCNC[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)O2)cc1
Basic Information
| ChEMBL ID | CHEMBL4462768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUJJDVFLNRRCFV-BUDDBBPTSA-N |
| Parent Compound | CHEMBL4597358 |
| Active Moiety | CHEMBL4597358 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
4.23
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.94 | 7.94 | 11.5 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.53 | 7.53 | 29.5 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.99 | 6.99 | 102.3 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.37 | 6.37 | 426.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 11.48 | nM | 7.94 | Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cell... | 31112892 |
| Alpha-1D adrenergic receptor | Ki | = | 29.51 | nM | 7.53 | Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed ... | 31112892 |
| Alpha-1B adrenergic receptor | Ki | = | 102.33 | nM | 6.99 | Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed ... | 31112892 |
| Alpha-1A adrenergic receptor | Ki | = | 426.58 | nM | 6.37 | 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 | 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 |
| 31112892 | 10.1016/j.ejmech.2019.05.024 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine