Compound Detail
CHEMBL3084967
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Basic Information
| ChEMBL ID | CHEMBL3084967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAEYRCBANJKSPM-BPUTZDHNSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
2.70
ALogP
3
HBA
2
HBD
57.4
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Kd 1 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 7.54 | 7.54 | 28.8 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 6.85 | 6.85 | 141.2 | 1 |
| Oryctolagus cuniculus CHEMBL374 | Kd | 5.73 | 5.73 | 1862.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 28.84 | nM | 7.54 | Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D r... | 11262079 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 141.25 | nM | 6.85 | Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytry... | 11262079 |
| Oryctolagus cuniculus | Kd | = | 1862.09 | nM | 5.73 | Relative binding affinity in rabbit saphenous vein functional assay compared to ... | 11262079 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11262079 | 10.1021/jm000956k | 5-hydroxytryptamine receptor 1B | 1 |
| 11262079 | 10.1021/jm000956k | 5-hydroxytryptamine receptor 1D | 1 |
| 11262079 | 10.1021/jm000956k | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine