Compound Detail
CHEMBL5926122
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Cn1cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)cccc2n1
Basic Information
| ChEMBL ID | CHEMBL5926122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVZYVDCGRBZEMH-IYARVYRRSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
4.75
ALogP
7
HBA
1
HBD
72.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 10.66 | 10.1967 | 0.0 | 3 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.58 | 6.35 | 260.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.022 | nM | 10.66 | Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... | - |
| D(3) dopamine receptor | Ki | = | 0.059 | nM | 10.23 | Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... | - |
| D(3) dopamine receptor | Ki | = | 0.2 | nM | 9.7 | Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... | - |
| D(2) dopamine receptor | Ki | = | 260.0 | nM | 6.58 | Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... | - |
| D(2) dopamine receptor | Ki | = | 280.0 | nM | 6.55 | Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... | - |
| D(2) dopamine receptor | Ki | = | 1200.0 | nM | 5.92 | Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... | - |
Data from ChEMBL 36 via Core Engine