Compound Detail
CHEMBL55840
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O=C(/C=C/c1ccc2ccccc2c1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
Basic Information
| ChEMBL ID | CHEMBL55840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFRPYRGBQBMLTB-XYOKQWHBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
5.04
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 5.012 | nM | 8.3 | Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in... | 10021923 |
| D(2) dopamine receptor | Ki | = | 1000.0 | nM | 6.0 | Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CH... | 10021923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10021923 | 10.1016/s0960-894x(98)00699-4 | D(3) dopamine receptor | 1 |
| 10021923 | 10.1016/s0960-894x(98)00699-4 | D(2) dopamine receptor | 1 |
| 10021923 | 10.1016/s0960-894x(98)00699-4 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine