Compound Detail
CHEMBL282229
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COc1cc2c(cc1OCCN(C)C)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL282229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXGKNTNGRRGWAT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
5.17
ALogP
7
HBA
0
HBD
80.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.5 | 6.5 | 316.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 0.5012 | nM | 9.3 | Binding affinity for human 5-hydroxytryptamine 1B receptor | 9548813 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 5.012 | nM | 8.3 | Binding affinity for human 5-hydroxytryptamine 1D receptor | 9548813 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 316.23 | nM | 6.5 | Binding affinity for human 5-hydroxytryptamine 2A receptor | 9548813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9548813 | 10.1021/jm970457s | 5-hydroxytryptamine receptor 1B | 1 |
| 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