Compound Detail
CHEMBL4752068
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COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)(C)O)[C@H](CC(C)C)CN1CC2
Basic Information
| ChEMBL ID | CHEMBL4752068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPHPRWCGGJGIHI-WGQQHEPDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
2.68
ALogP
7
HBA
2
HBD
94.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Synaptic vesicular amine transporter CHEMBL4828 | Ki | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Synaptic vesicular amine transporter | Ki | = | 160.0 | nM | 6.8 | Inhibition of VMAT2 in rat brain | 33214818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33214818 | 10.1021/acsmedchemlett.0c00202 | Synaptic vesicular amine transporter | 1 |
Data from ChEMBL 36 via Core Engine