Compound Detail
CHEMBL83597
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Basic Information
| ChEMBL ID | CHEMBL83597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPFIYPNOWVPAPR-OAHLLOKOSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
3.85
ALogP
5
HBA
2
HBD
87.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.51
EC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL5450 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL5450 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
| GABA-A receptor; anion channel CHEMBL2093872 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | EC50 | = | 1.3 | nM | 8.89 | Inhibition of forskolin stimulated adenylate cyclase at 5-hydroxytryptamine 1D r... | 8057297 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 3.1 | nM | 8.51 | Binding affinity was measured against serotonin 5-hydroxytryptamine 1D receptor | 8057297 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 33.0 | nM | 7.48 | Binding affinity was measured against serotonin 5-hydroxytryptamine 1A receptor | 8057297 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 47.0 | nM | 7.33 | Inhibition of forskolin stimulated adenylate cyclase at 5-hydroxytryptamine 1A r... | 8057297 |
| GABA-A receptor; anion channel | IC50 | = | 9600.0 | nM | 5.02 | Binding affinity to the benzodiazepine receptor assayed using 0.5 nM [3H]flunitr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8057297 | 10.1021/jm00042a003 | 5-hydroxytryptamine receptor 1A | 2 |
| 8057297 | 10.1021/jm00042a003 | 5-hydroxytryptamine receptor 1D | 2 |
| 8057297 | 10.1021/jm00042a003 | Unchecked | 2 |
| - | 10.1016/0960-894X(95)00418-S | GABA-A receptor; anion channel | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine