Compound Detail
CHEMBL5989458
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Cc1ncc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4sc(OC5CC(F)(F)C5)nc4C3)CC2)o1
Basic Information
| ChEMBL ID | CHEMBL5989458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTGKFNRKGQRPEP-QAQDUYKDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
4.28
ALogP
7
HBA
1
HBD
80.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.33 | 9.33 | 0.5 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.47 | nM | 9.33 | Binding Inhibition for Dopamine D3 Receptor: Buffer solution: 50 mM Tris-HCl (35... | - |
| D(2) dopamine receptor | Ki | = | 550.0 | nM | 6.26 | Binding Inhibition for Dopamine D2 Receptor: Buffer solution: 50 mM Tris-HCl (35... | - |
Data from ChEMBL 36 via Core Engine