Compound Detail
CHEMBL2402895
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CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4[nH]c(-c5ccccc5)nc34)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL2402895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPWPTXBWGBOQAM-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
1.61
ALogP
7
HBA
3
HBD
121.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.9
EC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 4.8 | 4.8 | 15848.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 1.259 | nM | 8.9 | Binding affinity to human recombinant 5HT4 receptor | 23756062 |
| 5-hydroxytryptamine receptor 4 | EC50 | = | 1.585 | nM | 8.8 | Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulatio... | 23756062 |
| 5-hydroxytryptamine receptor 3A | Ki | = | 15848.93 | nM | 4.8 | Binding affinity to human recombinant 5HT3 receptor | 23756062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23756062 | 10.1016/j.bmcl.2013.05.018 | 5-hydroxytryptamine receptor 4 | 3 |
| 23756062 | 10.1016/j.bmcl.2013.05.018 | 5-hydroxytryptamine receptor 3A | 1 |
Data from ChEMBL 36 via Core Engine