Compound Detail
CHEMBL5958714
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Cn1cc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL5958714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WORJIMKQVUMSKB-AJJNSDSGSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
4.00
ALogP
7
HBA
1
HBD
72.3
PSA (Ų)
0.54
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 10.24 | 10.24 | 0.1 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.36 | 7.36 | 44.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.057 | nM | 10.24 | Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... | - |
| D(3) dopamine receptor | Ki | = | 0.057 | nM | 10.24 | Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... | - |
| D(2) dopamine receptor | Ki | = | 44.0 | nM | 7.36 | Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... | - |
| D(2) dopamine receptor | Ki | = | 44.0 | nM | 7.36 | Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... | - |
Data from ChEMBL 36 via Core Engine