Compound Detail
CHEMBL2047234
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COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4cccs4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2047234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGNJQKHFHXVREE-GZJHNZOKSA-N |
| Parent Compound | CHEMBL2078733 |
| Active Moiety | CHEMBL2078733 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.6
MW (Da)
2.93
ALogP
6
HBA
1
HBD
70.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vesicular acetylcholine transporter CHEMBL4767 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.2 | 5.2 | 6380.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vesicular acetylcholine transporter | Ki | = | 19.0 | nM | 7.72 | Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after... | 22739089 |
| Unchecked | Ki | = | 6380.0 | nM | 5.2 | Displacement of [3H]DTG from sigma2 receptor in rat liver homogenate after 120 m... | 22739089 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 34000.0 | nM | 4.47 | Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig membrane ... | 22739089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22739089 | 10.1016/j.bmc.2012.05.045 | Unchecked | 3 |
| 22739089 | 10.1016/j.bmc.2012.05.045 | Vesicular acetylcholine transporter | 1 |
| 22739089 | 10.1016/j.bmc.2012.05.045 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine