Compound Detail
CHEMBL6053782
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COc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(C)(F)F)sc4CC3)OC2)on1
Basic Information
| ChEMBL ID | CHEMBL6053782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIIYYNMLJBPZMZ-JKSUJKDBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
2.87
ALogP
9
HBA
1
HBD
99.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.03 | 6.03 | 930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.13 | nM | 9.89 | Binding Inhibition for Dopamine D3 Receptor: Buffer solution: 50 mM Tris-HCl (35... | - |
| D(2) dopamine receptor | Ki | = | 930.0 | nM | 6.03 | Binding Inhibition for Dopamine D2 Receptor: Buffer solution: 50 mM Tris-HCl (35... | - |
Data from ChEMBL 36 via Core Engine