Compound Detail
CHEMBL330635
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O[C@@H]1C[C@H]2CCCN(Cc3cccc(I)c3)[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL330635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNKWQLNPJDASGU-MIRJVGOZSA-N |
1
Targets
3
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 3 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vesicular acetylcholine transporter CHEMBL4767 | Ki | 9.59 | 8.85 | 0.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vesicular acetylcholine transporter | Ki | = | 0.26 | nM | 9.59 | Displacement of [3H]vesamicol from Vesicular Acetylcholine Transporter (VAChT) | 10425095 |
| Vesicular acetylcholine transporter | Ki | = | 7.7 | nM | 8.11 | 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 | 4 |
| 10425095 | 10.1021/jm980560x | Vesicular acetylcholine transporter | 2 |
| 18324757 | 10.1021/jm700961r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine