Compound Detail
CHEMBL2047121
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COc1ccc(C(=O)N2CC[C@@H](O)[C@H](N3CCC(C(=O)c4ccc(F)cc4)CC3)C2)cc1.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2047121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQKPPNYMKAQYBG-OHIDFYLOSA-N |
| Parent Compound | CHEMBL2078676 |
| Active Moiety | CHEMBL2078676 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
3.00
ALogP
5
HBA
1
HBD
70.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.18 | 6.18 | 661.0 | 1 |
| Vesicular acetylcholine transporter CHEMBL4767 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 661.0 | nM | 6.18 | Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig membrane ... | 22739089 |
| Vesicular acetylcholine transporter | Ki | = | 13000.0 | nM | 4.89 | Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after... | 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