Compound Detail
CHEMBL334193
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NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(NC(=O)c5ccccc5)cc4)CC3)cc12
Basic Information
| ChEMBL ID | CHEMBL334193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVHUWFFMJSENNI-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.65
ALogP
5
HBA
3
HBD
103.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.89 | 8.83 | 1.3 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.21 | 7.21 | 61.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.3 | nM | 8.89 | Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta | 7658447 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.7 | nM | 8.77 | Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha | 7658447 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 61.0 | nM | 7.21 | Binding affinity for cloned human 5-hydroxytryptamine 1A receptor | 7658447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7658447 | 10.1021/jm00018a020 | 5-hydroxytryptamine receptor 1D | 2 |
| 7658447 | 10.1021/jm00018a020 | Oryctolagus cuniculus | 2 |
| 7658447 | 10.1021/jm00018a020 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine