Compound Detail
CHEMBL80189
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Basic Information
| ChEMBL ID | CHEMBL80189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZSNAHWJFCIUBV-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
305.4
MW (Da)
3.01
ALogP
4
HBA
1
HBD
49.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
EC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL2304407 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| GABA-A receptor; anion channel CHEMBL2093872 | IC50 | 7.05 | 7.05 | 89.0 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 11.0 | nM | 7.96 | Tested in vitro for receptor binding affinity to 5-hydroxytryptamine 1D receptor... | - |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 14.0 | nM | 7.85 | Compound was tested for the inhibition of forskolin-stimulated adenylate cyclase... | - |
| GABA-A receptor; anion channel | IC50 | = | 89.0 | nM | 7.05 | In vitro displacement of [3H]flunitrazepam from GABA-A central benzodiazepine re... | - |
| GABA-A receptor; anion channel | IC50 | = | 89.0 | nM | 7.05 | Binding affinity to the benzodiazepine receptor assayed using 0.5 nM [3H]flunitr... | - |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 210.0 | nM | 6.68 | Tested in vitro for receptor binding affinity to 5-hydroxytryptamine 1A receptor... | - |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 460.0 | nM | 6.34 | Compound was tested for the inhibition of forskolin-stimulated adenylate cyclase... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00417-R | 5-hydroxytryptamine receptor 1A | 2 |
| - | 10.1016/0960-894X(95)00417-R | 5-hydroxytryptamine receptor 1D | 2 |
| - | 10.1016/0960-894X(95)00417-R | Unchecked | 2 |
| - | 10.1016/0960-894X(95)00418-S | GABA-A receptor; anion channel | 2 |
| - | 10.1016/0960-894X(95)00417-R | GABA-A receptor; anion channel | 1 |
Data from ChEMBL 36 via Core Engine