Compound Detail
CHEMBL70882
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Basic Information
| ChEMBL ID | CHEMBL70882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAATVGITWGBTOR-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
4.30
ALogP
2
HBA
0
HBD
8.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 7.28 | 7.28 | 52.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.07 | 7.07 | 86.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 6.66 | 6.66 | 217.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.78 | 5.78 | 1654.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 52.0 | nM | 7.28 | Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]spipe... | 7783152 |
| D(2) dopamine receptor | Ki | = | 86.0 | nM | 7.07 | Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,... | 7783152 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 217.0 | nM | 6.66 | Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-... | 7783152 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 250.0 | nM | 6.6 | Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, usin... | 7783152 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 1654.0 | nM | 5.78 | Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K... | 7783152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783152 | 10.1021/jm00012a021 | 5-hydroxytryptamine receptor 1A | 1 |
| 7783152 | 10.1021/jm00012a021 | 5-hydroxytryptamine receptor 1D | 1 |
| 7783152 | 10.1021/jm00012a021 | 5-hydroxytryptamine receptor 1B | 1 |
| 7783152 | 10.1021/jm00012a021 | D(2) dopamine receptor | 1 |
| 7783152 | 10.1021/jm00012a021 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine