Compound Detail
CHEMBL555384
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CC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccc(C(F)(F)F)cc3)CC[C@@H]2C1.Cl
Basic Information
| ChEMBL ID | CHEMBL555384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHBNKJHRSRRNSM-RLZMZCEFSA-N |
| Parent Compound | CHEMBL1195807 |
| Active Moiety | CHEMBL1195807 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
4.82
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dopamine receptor CHEMBL2093868 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dopamine receptor | IC50 | = | 1480.0 | nM | 5.83 | Concentration inhibiting the specific binding of [3H]spiroperidol by 50% | 6198519 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6198519 | 10.1021/jm00368a011 | Rattus norvegicus | 2 |
| 6198519 | 10.1021/jm00368a011 | ADMET | 1 |
| 6198519 | 10.1021/jm00368a011 | Dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine