Compound Detail
CHEMBL17945
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Basic Information
| ChEMBL ID | CHEMBL17945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDGRJLAJZNWVGV-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
313.5
MW (Da)
5.94
ALogP
2
HBA
0
HBD
3.2
PSA (Ų)
0.66
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Ki 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.75 | 7.595 | 18.0 | 2 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.17 | 6.17 | 674.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 18.0 | nM | 7.75 | Displacement of [3H]BTCP (1-[1-(2-benxo[b]thienyl)cyclohexyl]piperidine) from ra... | 8098066 |
| Sodium-dependent dopamine transporter | IC50 | = | 36.0 | nM | 7.44 | Inhibition of [3H]cocaine binding to rat forebrain dopamine receptor | 8098066 |
| Rattus norvegicus | IC50 | = | 43.0 | nM | 7.37 | Compound is evaluated for [3H]dopamine uptake inhibition in rat forebrain | 8098066 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 674.0 | nM | 6.17 | Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain ... | 8098066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8098066 | 10.1021/jm00061a009 | Sodium-dependent dopamine transporter | 2 |
| 8098066 | 10.1021/jm00061a009 | Rattus norvegicus | 1 |
| 8098066 | 10.1021/jm00061a009 | Unchecked | 1 |
| 8098066 | 10.1021/jm00061a009 | Glutamate NMDA receptor | 1 |
| 8098066 | 10.1021/jm00061a009 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine