Compound Detail
CHEMBL5934055
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CC(C)(C)c1nc(N2CCN(CCCCNC(=O)N3CCC(C#N)(c4ccccc4)CC3)CC2)cc(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL5934055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXUQXMYKXRYVTE-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
4.96
ALogP
6
HBA
1
HBD
88.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.8 | 7.8 | 16.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.07 | 6.07 | 843.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 16.0 | nM | 7.8 | Binding Assay: The affinities of the target compounds were determined using radi... | - |
| D(3) dopamine receptor | Ki | = | 16.0 | nM | 7.8 | Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... | - |
| D(2) dopamine receptor | Ki | = | 843.0 | nM | 6.07 | Binding Assay: The affinities of the target compounds were determined using radi... | - |
| D(2) dopamine receptor | Ki | = | 843.0 | nM | 6.07 | Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... | - |
Data from ChEMBL 36 via Core Engine