Compound Detail
CHEMBL282950
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CN1CCN(c2cccc3ccc(OCC(=O)Nc4ccc(NC(=O)COc5ccc6[nH]cc(CCN)c6c5)cc4)cc23)CC1
Basic Information
| ChEMBL ID | CHEMBL282950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGHABSNFJJPLNR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
4.61
ALogP
7
HBA
4
HBD
125.0
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.24 | 8.24 | 5.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.5 | nM | 9.3 | Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1D recep... | 9871775 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 0.7 | nM | 9.15 | Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1B recep... | 9871775 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 5.8 | nM | 8.24 | Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1A recep... | 9871775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871775 | 10.1016/s0960-894x(98)00222-4 | 5-hydroxytryptamine receptor 1B | 2 |
| 9871775 | 10.1016/s0960-894x(98)00222-4 | 5-hydroxytryptamine receptor 1D | 1 |
| 9871775 | 10.1016/s0960-894x(98)00222-4 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine