Compound Detail
CHEMBL2112789
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Basic Information
| ChEMBL ID | CHEMBL2112789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFYKCNUOELWCKS-GJZGRUSLSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.3
MW (Da)
5.39
ALogP
3
HBA
1
HBD
20.2
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 6.17 | 6.17 | 675.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.95 | 5.95 | 1130.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.41 | 5.41 | 3890.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.36 | 5.36 | 4420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 675.0 | nM | 6.17 | The compound was tested for binding affinity of Sigma opioid receptor type 2 in ... | 10543888 |
| Sodium-dependent serotonin transporter | Ki | = | 1130.0 | nM | 5.95 | Binding affinity against Serotonin transporter in male Sprague-Dawley rats using... | 10543888 |
| Norepinephrine transporter | Ki | = | 1300.0 | nM | 5.89 | The compound was tested for binding affinity nisoxatine ligand | 10543888 |
| Sodium-dependent dopamine transporter | Ki | = | 3890.0 | nM | 5.41 | Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand | 10543888 |
| Unchecked | Ki | = | 4420.0 | nM | 5.36 | Binding affinity of Sigma opioid receptor type 1 in Guinea pig brain membranes u... | 10543888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10543888 | 10.1021/jm9902943 | Sodium-dependent dopamine transporter | 1 |
| 10543888 | 10.1021/jm9902943 | Sodium-dependent serotonin transporter | 1 |
| 10543888 | 10.1021/jm9902943 | Norepinephrine transporter | 1 |
| 10543888 | 10.1021/jm9902943 | Unchecked | 1 |
| 10543888 | 10.1021/jm9902943 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine