Compound Detail
CHEMBL462915
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Cc1ccc2c(OCCN3CCC(Cc4cccc(C5CCN(S(C)(=O)=O)CC5)c4)CC3)cccc2n1
Basic Information
| ChEMBL ID | CHEMBL462915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPNIZGYNEMMEKJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
5.02
ALogP
5
HBA
0
HBD
62.7
PSA (Ų)
0.42
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.1 | 7.1 | 79.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 3.162 | nM | 8.5 | Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells | 19071020 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 7.943 | nM | 8.1 | Displacement of [125I]WAY100635 from human 5HT1A receptor expressed in CHO cells | 19071020 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 79.43 | nM | 7.1 | Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells | 19071020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19071020 | 10.1016/j.bmcl.2008.11.052 | 5-hydroxytryptamine receptor 1A | 2 |
| 19071020 | 10.1016/j.bmcl.2008.11.052 | 5-hydroxytryptamine receptor 1B | 2 |
| 19071020 | 10.1016/j.bmcl.2008.11.052 | 5-hydroxytryptamine receptor 1D | 2 |
Data from ChEMBL 36 via Core Engine