Compound Detail
CHEMBL5749531
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Cc1ncc(/C=C/C(=O)NC23CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)(CC2)CC3)cn1
Basic Information
| ChEMBL ID | CHEMBL5749531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPJFJYDSIWERHB-NSCUHMNNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
4.90
ALogP
7
HBA
1
HBD
80.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.16 | nM | 9.8 | Binding Inhibition for Dopamine D3 Receptor: Buffer solution: 50 mM Tris-HCl (35... | - |
| D(2) dopamine receptor | Ki | = | 240.0 | nM | 6.62 | Binding Inhibition for Dopamine D2 Receptor: Buffer solution: 50 mM Tris-HCl (35... | - |
Data from ChEMBL 36 via Core Engine