Compound Detail
CHEMBL545423
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CC(=O)O[C@@]1(C(C)(C)C)CCN2C[C@@H](c3ccc(Cl)cc3Cl)CC[C@@H]2C1.Cl
Basic Information
| ChEMBL ID | CHEMBL545423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXVNERYGUIXMGN-MABOYEEUSA-N |
| Parent Compound | CHEMBL1193935 |
| Active Moiety | CHEMBL1193935 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
5.68
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dopamine receptor CHEMBL2093868 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dopamine receptor | IC50 | = | 3000.0 | nM | 5.52 | Concentration inhibiting the specific binding of [3H]spiroperidol by 50% | 6198519 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6198519 | 10.1021/jm00368a011 | Mus musculus | 1 |
| 6198519 | 10.1021/jm00368a011 | Dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine