Compound Detail
CHEMBL15933
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Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)C4(CCN(C)CC4)CO5)cc3)c(C)c2)no1
Basic Information
| ChEMBL ID | CHEMBL15933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNFJKHWCJLRFLZ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
5.63
ALogP
6
HBA
1
HBD
80.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.5
IC50 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 5.7 | 5.7 | 1995.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | IC50 | = | 2.1 | nM | 8.68 | Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex u... | 10737747 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 31.62 | nM | 7.5 | Binding affinity for human 5-hydroxytryptamine 1B receptor | 9548813 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 1000.0 | nM | 6.0 | Binding affinity for human 5-hydroxytryptamine 2A receptor | 9548813 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 1995.26 | nM | 5.7 | Binding affinity for human 5-hydroxytryptamine 1D receptor | 9548813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9548813 | 10.1021/jm970457s | 5-hydroxytryptamine receptor 1B | 3 |
| 9548813 | 10.1021/jm970457s | 5-hydroxytryptamine receptor 1D | 1 |
| 9548813 | 10.1021/jm970457s | 5-hydroxytryptamine receptor 2A | 1 |
| 10737747 | 10.1021/jm9811054 | 5-hydroxytryptamine receptor 1D | 1 |
| 10737747 | 10.1021/jm9811054 | 5-hydroxytryptamine receptor 1B | 1 |
| 10737747 | 10.1021/jm9811054 | 5-hydroxytryptamine receptor 1A | 1 |
| 10737747 | 10.1021/jm9811054 | Rattus norvegicus | 1 |
| 10737747 | 10.1021/jm9811054 | Oryctolagus cuniculus | 1 |
| 10737747 | 10.1021/jm9811054 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine