Compound Detail
CHEMBL2047126
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Cc1ccsc1C(=O)N1CC[C@@H](O)[C@H](N2CCC(C(=O)c3ccc(F)cc3)CC2)C1.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2047126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEKFPTUJBPPAPD-GZJHNZOKSA-N |
| Parent Compound | CHEMBL2078730 |
| Active Moiety | CHEMBL2078730 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
3.37
ALogP
5
HBA
1
HBD
60.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vesicular acetylcholine transporter CHEMBL4767 | Ki | 7.94 | 7.94 | 11.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.38 | 5.38 | 4220.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 4.92 | 4.92 | 12100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vesicular acetylcholine transporter | Ki | = | 11.4 | nM | 7.94 | Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after... | 22739089 |
| Unchecked | Ki | = | 4220.0 | nM | 5.38 | Displacement of [3H]DTG from sigma2 receptor in rat liver homogenate after 120 m... | 22739089 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 12100.0 | nM | 4.92 | 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 | 2 |
| 22739089 | 10.1016/j.bmc.2012.05.045 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine