Compound Detail
CHEMBL162011
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O=S(=O)(c1cccc2ccccc12)N1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL162011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVYKWJGEFVQTSM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
5.44
ALogP
3
HBA
1
HBD
56.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 27.0 | nM | 7.57 | Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D recept... | 14741277 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 410.0 | nM | 6.39 | Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1B recept... | 14741277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14741277 | 10.1016/j.bmcl.2003.11.023 | 5-hydroxytryptamine receptor 1D | 1 |
| 14741277 | 10.1016/j.bmcl.2003.11.023 | 5-hydroxytryptamine receptor 1B | 1 |
| 14741277 | 10.1016/j.bmcl.2003.11.023 | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
Data from ChEMBL 36 via Core Engine