Compound Detail
CHEMBL331037
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CS(=O)(=O)Nc1ccc(N2CCN(C(=O)CCCCCOc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL331037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQUSECISJGGKTA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
3.33
ALogP
6
HBA
3
HBD
120.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
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 | 8.87 | 1.3 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.99 | 7.99 | 10.2 | 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 to recombinant human 5-hydroxytryptamine 1D receptor alpha | 7658447 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.4 | nM | 8.85 | Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta | 7658447 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 10.2 | nM | 7.99 | 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