Compound Detail
CHEMBL4435765
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Cn1c(SCCCN2CCC3(CC2)CCN(c2ccc(C(F)(F)F)cc2F)CC3)nnc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4435765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUDCCQFZITUELQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.7
MW (Da)
6.50
ALogP
6
HBA
0
HBD
37.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 4.67 | 4.67 | 21172.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 370.0 | nM | 6.43 | Displacement of [125I]IABN from recombinant human D3 receptor stably expressed i... | 31021617 |
| D(2) dopamine receptor | Ki | = | 21172.0 | nM | 4.67 | Displacement of [125I]IABN from recombinant human D2 long receptor stably expres... | 31021617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31021617 | 10.1021/acs.jmedchem.9b00412 | D(3) dopamine receptor | 1 |
| 31021617 | 10.1021/acs.jmedchem.9b00412 | D(2) dopamine receptor | 1 |
| 31021617 | 10.1021/acs.jmedchem.9b00412 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine