Compound Detail
CHEMBL96615
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Basic Information
| ChEMBL ID | CHEMBL96615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZEZIZXQPFAXHQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
3.71
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL4642 | Ki | 6.22 | 6.22 | 597.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL2370 | Ki | 6.14 | 6.14 | 723.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL2799 | Ki | 5.21 | 5.21 | 6180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 597.0 | nM | 6.22 | Tested in vitro for serotonin(5-HT) neuronal uptake inhibition | 2213832 |
| Sodium-dependent noradrenaline transporter | Ki | = | 723.0 | nM | 6.14 | Tested in vitro for norepinephrine (NE) neuronal uptake inhibition | 2213832 |
| Sodium-dependent dopamine transporter | Ki | = | 6180.0 | nM | 5.21 | Tested in vitro for dopamine(DA) neuronal uptake inhibition | 2213832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2213832 | 10.1021/jm00172a018 | Mus musculus | 7 |
| 2213832 | 10.1021/jm00172a018 | Sodium-dependent dopamine transporter | 1 |
| 2213832 | 10.1021/jm00172a018 | Sodium-dependent noradrenaline transporter | 1 |
| 2213832 | 10.1021/jm00172a018 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine