Compound Detail
CHEMBL330386
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O[C@@H]1C[C@@H]2[C@H](CCCN2Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL330386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBFROMGJGLRPSF-MIRJVGOZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
5.27
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.55
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vesicular acetylcholine transporter CHEMBL4767 | Ki | 8.28 | 8.28 | 5.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vesicular acetylcholine transporter | Ki | = | 5.2 | nM | 8.28 | Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT) | 10425095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425095 | 10.1021/jm980560x | Sigma non-opioid intracellular receptor 1 | 2 |
| 10425095 | 10.1021/jm980560x | Vesicular acetylcholine transporter | 1 |
| 18324757 | 10.1021/jm700961r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine