Compound Detail
CHEMBL2112783
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Basic Information
| ChEMBL ID | CHEMBL2112783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJLMHMFDXCFFRR-DQEYMECFSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
6.21
ALogP
3
HBA
0
HBD
11.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.35
IC50 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.35 | 7.35 | 44.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.98 | 6.98 | 104.1 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 6.84 | 6.84 | 145.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.58 | 6.58 | 263.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.19 | 6.19 | 639.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.6 | 5.6 | 2490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 44.5 | nM | 7.35 | Binding affinity against Serotonin transporter in male Sprague-Dawley rats using... | 10543888 |
| Unchecked | Ki | = | 104.1 | nM | 6.98 | Binding affinity of Sigma opioid receptor type 1 in Guinea pig brain membranes u... | 10543888 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 145.0 | nM | 6.84 | The compound was tested for binding affinity of Sigma opioid receptor type 2 in ... | 10543888 |
| Sodium-dependent dopamine transporter | Ki | = | 263.0 | nM | 6.58 | Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand | 10543888 |
| Sodium-dependent dopamine transporter | IC50 | = | 639.0 | nM | 6.19 | Inhibition of Dopamine uptake in male Sprague-Dawley rats using [3H]DA ligand | 10543888 |
| Norepinephrine transporter | Ki | = | 2490.0 | nM | 5.6 | The compound was tested for binding affinity nisoxatine ligand | 10543888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10543888 | 10.1021/jm9902943 | Sodium-dependent dopamine transporter | 2 |
| 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