Compound Detail
CHEMBL328431
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CCCN1CCC[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2)C1
Basic Information
| ChEMBL ID | CHEMBL328431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDEDFIYGQWYHBZ-GFCCVEGCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.4
MW (Da)
3.73
ALogP
7
HBA
0
HBD
90.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 6.47 | 6.47 | 338.0 | 1 |
| Dopamine receptor CHEMBL2096905 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.2 | 5.2 | 6250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 338.0 | nM | 6.47 | Tested for in vitro binding affinity against cloned mammalian dopamine autorecep... | 8064801 |
| Dopamine receptor | Ki | = | 1100.0 | nM | 5.96 | Tested for in vitro binding affinity against cloned mammalian dopamine autorecep... | 8064801 |
| D(2) dopamine receptor | Ki | = | 6250.0 | nM | 5.2 | Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors usi... | 8064801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8064801 | 10.1021/jm00043a013 | D(2) dopamine receptor | 2 |
| 8064801 | 10.1021/jm00043a013 | Rattus norvegicus | 2 |
| 8064801 | 10.1021/jm00043a013 | Dopamine receptor | 1 |
| 8064801 | 10.1021/jm00043a013 | D(3) dopamine receptor | 1 |
| 8064801 | 10.1021/jm00043a013 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine