Compound Detail
CHEMBL21724
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Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4cc5c(c(OCCN(C)C)c4)OCC5)cc3)c(C)c2)no1
Basic Information
| ChEMBL ID | CHEMBL21724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPTIAAUBTFAGBK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
5.15
ALogP
7
HBA
1
HBD
89.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.3 | 7.3 | 50.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 1.585 | nM | 8.8 | Binding affinity for human 5-hydroxytryptamine 1B receptor | 9548813 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 25.12 | nM | 7.6 | Binding affinity for human 5-hydroxytryptamine 1D receptor | 9548813 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 50.12 | nM | 7.3 | Binding affinity for human 5-hydroxytryptamine 2A 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 |
Data from ChEMBL 36 via Core Engine