Compound Detail
CHEMBL430706
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O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(c2c[nH]c3ccccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL430706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKOGHPCHAYJBFY-JOCHJYFZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
5.07
ALogP
3
HBA
2
HBD
72.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 9.17 | 9.17 | 0.7 | 2 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 8.89 | 8.89 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 | Ki | = | 0.6761 | nM | 9.17 | Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 usin... | 12392747 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 0.6761 | nM | 9.17 | Displacement of [3H]5CT from 5HT7 receptor | 20346662 |
| Alpha-1B adrenergic receptor | Ki | = | 1.288 | nM | 8.89 | Binding affinity towards Alpha-1B adrenergic receptor | 12392747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12392747 | 10.1016/s0960-894x(02)00690-x | 5-hydroxytryptamine receptor 7 | 1 |
| 12392747 | 10.1016/s0960-894x(02)00690-x | Alpha-1B adrenergic receptor | 1 |
| 20346662 | 10.1016/j.bmcl.2010.03.012 | 5-hydroxytryptamine receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine