Compound Detail
CHEMBL422732
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CCCC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
Basic Information
| ChEMBL ID | CHEMBL422732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPLDMBFWNMAYJN-AKCHCHLHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
351.5
MW (Da)
3.73
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 9.49 | 9.49 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.32 | nM | 9.49 | Binding affinity was measured against 5-hydroxytryptamine 1A receptor by displac... | 7699712 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 16.0 | nM | 7.8 | Binding affinity was measured against 5-hydroxytryptamine 2A receptor by displac... | 7699712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699712 | 10.1021/jm00006a015 | Rattus norvegicus | 11 |
| 7699712 | 10.1021/jm00006a015 | 5-hydroxytryptamine receptor 2A | 1 |
| 7699712 | 10.1021/jm00006a015 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine