Compound Detail
CHEMBL431362
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Cc1ccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL431362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQRXOCGLSGCNLE-VWLOTQADSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
3.50
ALogP
7
HBA
2
HBD
102.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
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 |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.27 | 7.27 | 54.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.29 | nM | 9.54 | Binding affinity towards cloned human alpha-1A adrenergic receptor was determine... | 10841797 |
| Alpha-1D adrenergic receptor | Ki | = | 54.0 | nM | 7.27 | Binding affinity towards cloned human alpha-1D adrenergic receptor was determine... | 10841797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10841797 | 10.1021/jm9905918 | D(2) dopamine receptor | 2 |
| 10841797 | 10.1021/jm9905918 | Rattus norvegicus | 2 |
| 10841797 | 10.1021/jm9905918 | Adrenergic receptors; alpha-1 A & B | 2 |
| 10841797 | 10.1021/jm9905918 | Alpha-1A adrenergic receptor | 1 |
| 10841797 | 10.1021/jm9905918 | Alpha-1B adrenergic receptor | 1 |
| 10841797 | 10.1021/jm9905918 | Alpha-1D adrenergic receptor | 1 |
| 10841797 | 10.1021/jm9905918 | Alpha-2A adrenergic receptor | 1 |
| 10841797 | 10.1021/jm9905918 | Alpha-2B adrenergic receptor | 1 |
| 10841797 | 10.1021/jm9905918 | Alpha-2C adrenergic receptor | 1 |
| 10841797 | 10.1021/jm9905918 | D(3) dopamine receptor | 1 |
| 10841797 | 10.1021/jm9905918 | D(4) dopamine receptor | 1 |
| 10841797 | 10.1021/jm9905918 | Histamine H1 receptor | 1 |
| 10841797 | 10.1021/jm9905918 | Serotonin 1 (5-HT1) receptor | 1 |
| 10841797 | 10.1021/jm9905918 | 5-hydroxytryptamine receptor 1A | 1 |
| 10841797 | 10.1021/jm9905918 | 5-hydroxytryptamine receptor 7 | 1 |
| 10841797 | 10.1021/jm9905918 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine