Compound Detail
CHEMBL1744039
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Basic Information
| ChEMBL ID | CHEMBL1744039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQCPRDLCQLSJEB-QGZVFWFLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
312.5
MW (Da)
4.21
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| D(3) dopamine receptor CHEMBL3138 | Ki | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.1 | nM | 8.96 | In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A recept... | 7783153 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 6.5 | nM | 8.19 | In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D recept... | 7783153 |
| D(2) dopamine receptor | Ki | = | 28.0 | nM | 7.55 | In vitro binding affinity against cloned mammalian Dopamine receptor D2 expresse... | 7783153 |
| D(3) dopamine receptor | Ki | = | 100.0 | nM | 7.0 | In vitro binding affinity against cloned mammalian Dopamine receptor D3 expresse... | 7783153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783153 | 10.1021/jm00012a022 | 5-hydroxytryptamine receptor 1A | 1 |
| 7783153 | 10.1021/jm00012a022 | D(2) dopamine receptor | 1 |
| 7783153 | 10.1021/jm00012a022 | D(3) dopamine receptor | 1 |
| 7783153 | 10.1021/jm00012a022 | 5-hydroxytryptamine receptor 1D | 1 |
| 7783153 | 10.1021/jm00012a022 | 5-hydroxytryptamine receptor 1B | 1 |
Data from ChEMBL 36 via Core Engine