Compound Detail
CHEMBL161410
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C[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL161410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNPAATNKWLYEKL-UXHICEINSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
414.6
MW (Da)
3.96
ALogP
5
HBA
2
HBD
61.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.14
EC50 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 8.68 | 8.68 | 2.1 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 0.72 | nM | 9.14 | Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D re... | 10052975 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 2.1 | nM | 8.68 | Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... | 10052975 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 74.0 | nM | 7.13 | Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B re... | 10052975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10052975 | 10.1021/jm9805687 | 5-hydroxytryptamine receptor 1D | 2 |
| 10052975 | 10.1021/jm9805687 | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 2 |
| 10052975 | 10.1021/jm9805687 | 5-hydroxytryptamine receptor 1B | 1 |
Data from ChEMBL 36 via Core Engine