Compound Detail
CHEMBL5881455
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CC(F)(F)COc1nc2c(s1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccnc3C(F)F)CC1)CC2
Basic Information
| ChEMBL ID | CHEMBL5881455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQWJWRGJUJYEGP-QAQDUYKDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
5.29
ALogP
6
HBA
1
HBD
67.3
PSA (Ų)
0.45
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.51 | 9.51 | 0.3 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.31 | nM | 9.51 | Binding Inhibition for Dopamine D3 Receptor: Buffer solution: 50 mM Tris-HCl (35... | - |
| D(2) dopamine receptor | Ki | = | 430.0 | nM | 6.37 | Binding Inhibition for Dopamine D2 Receptor: Buffer solution: 50 mM Tris-HCl (35... | - |
Data from ChEMBL 36 via Core Engine