Compound Detail
CHEMBL2112787
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Basic Information
| ChEMBL ID | CHEMBL2112787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRUBQUVNIYCARV-SVBPBHIXSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.7
MW (Da)
6.24
ALogP
3
HBA
0
HBD
9.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.21
IC50 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.44 | 7.44 | 36.6 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.21 | 7.21 | 61.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.01 | 7.01 | 97.2 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 6.74 | 6.74 | 183.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.66 | 6.66 | 219.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.44 | 5.44 | 3640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 36.6 | nM | 7.44 | Inhibition of Dopamine uptake in male Sprague-Dawley rats using [3H]DA ligand | 10543888 |
| Sodium-dependent dopamine transporter | Ki | = | 61.0 | nM | 7.21 | Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand | 10543888 |
| Unchecked | Ki | = | 97.2 | nM | 7.01 | Binding affinity of Sigma opioid receptor type 1 in Guinea pig brain membranes u... | 10543888 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 183.0 | nM | 6.74 | The compound was tested for binding affinity of Sigma opioid receptor type 2 in ... | 10543888 |
| Sodium-dependent serotonin transporter | Ki | = | 219.0 | nM | 6.66 | Binding affinity against Serotonin transporter in male Sprague-Dawley rats using... | 10543888 |
| Norepinephrine transporter | Ki | = | 3640.0 | nM | 5.44 | 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