Compound Detail
CHEMBL4461596
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Basic Information
| ChEMBL ID | CHEMBL4461596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIRUMFOISHAJDS-WZONZLPQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
343.5
MW (Da)
4.19
ALogP
4
HBA
0
HBD
45.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 4.61 | 4.61 | 24700.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 4.44 | 4.44 | 36300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 24700.0 | nM | 4.61 | Inhibition of wild type human SERT expressed in HEK293 cells assessed as inhibit... | 31841637 |
| Sodium-dependent dopamine transporter | IC50 | = | 36300.0 | nM | 4.44 | Inhibition of wild type human dopamine transporter expressed in HEK293 cells ass... | 31841637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31841637 | 10.1021/acs.jmedchem.9b01938 | Sodium-dependent dopamine transporter | 1 |
| 31841637 | 10.1021/acs.jmedchem.9b01938 | Sodium-dependent noradrenaline transporter | 1 |
| 31841637 | 10.1021/acs.jmedchem.9b01938 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine