Compound Detail
CHEMBL2402890
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CCc1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL2402890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGFKOYDSKUBPIE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.7
MW (Da)
0.51
ALogP
7
HBA
3
HBD
121.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.3
EC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 4.1 | 4.1 | 79432.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 0.5012 | nM | 9.3 | Binding affinity to human recombinant 5HT4 receptor | 23756062 |
| 5-hydroxytryptamine receptor 4 | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulatio... | 23756062 |
| 5-hydroxytryptamine receptor 3A | Ki | = | 79432.82 | nM | 4.1 | 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