Compound Detail
CHEMBL5837758
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Cn1cc2c(C(=O)NC34CCC(CCN5CCc6nc(OCC(F)(F)F)sc6CC5)(CC3)CC4)cccc2n1
Basic Information
| ChEMBL ID | CHEMBL5837758 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJHMYPHXIJOCOQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
5.28
ALogP
7
HBA
1
HBD
72.3
PSA (Ų)
0.42
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 10.08 | 10.08 | 0.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.084 | nM | 10.08 | Binding Inhibition for Dopamine D3 Receptor: Buffer solution: 50 mM Tris-HCl (35... | - |
| D(2) dopamine receptor | Ki | = | 1600.0 | nM | 5.8 | Binding Inhibition for Dopamine D2 Receptor: Buffer solution: 50 mM Tris-HCl (35... | - |
Data from ChEMBL 36 via Core Engine