Compound Detail
CHEMBL164037
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Basic Information
| ChEMBL ID | CHEMBL164037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNQVTBNCYVCVGY-DUXPYHPUSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
4.80
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.87 | 7.2967 | 13.6 | 3 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.48 | 6.48 | 334.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 13.6 | nM | 7.87 | Binding affinity was determined at the dopamine transporter labeled with radioli... | 9057857 |
| Sodium-dependent dopamine transporter | IC50 | = | 14.5 | nM | 7.84 | Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dop... | 9057857 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 59.0 | nM | 7.23 | Sigma receptor binding was determined by labeling with radioligand [3H](+)-penta... | 9057857 |
| Sodium-dependent serotonin transporter | IC50 | = | 334.0 | nM | 6.48 | Binding affinity was determined at the Serotonin transporter labeled with radiol... | 9057857 |
| Sodium-dependent dopamine transporter | IC50 | = | 666.0 | nM | 6.18 | Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-... | 9057857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9057857 | 10.1021/jm9606599 | Sodium-dependent dopamine transporter | 4 |
| 9057857 | 10.1021/jm9606599 | Monoamine transporters; serotonin & dopamine | 2 |
| 9057857 | 10.1021/jm9606599 | Sodium-dependent serotonin transporter | 1 |
| 9057857 | 10.1021/jm9606599 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine