Compound Detail
CHEMBL410530
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O=[N+]([O-])c1ccc2c(c1)[C@@H](O)[C@H](N1CCC(c3cccc4c3OCCO4)CC1)C2
Basic Information
| ChEMBL ID | CHEMBL410530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWTANMAVZULOKT-TZIWHRDSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
3.20
ALogP
6
HBA
1
HBD
85.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.95 | 6.95 | 112.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.2884 | nM | 9.54 | Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8... | 11754589 |
| Adrenergic receptor alpha-1 | Ki | = | 112.2 | nM | 6.95 | Binding affinity at Alpha-1 adrenergic receptor by inhibition of [3H]-prazosin b... | 11754589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754589 | 10.1021/jm010975+ | 5-hydroxytryptamine receptor 1A | 3 |
| 11754589 | 10.1021/jm010975+ | Adrenergic receptor alpha-1 | 1 |
| 11754589 | 10.1021/jm010975+ | ADMET | 1 |
| 11754589 | 10.1021/jm010975+ | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine