Compound Detail
CHEMBL330666
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Basic Information
| ChEMBL ID | CHEMBL330666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPFCCQUUZJDQAM-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
273.4
MW (Da)
3.95
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL2370 | Ki | 9.03 | 9.03 | 0.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL4642 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL2799 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.78 | 7.78 | 16.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.9 | nM | 9.05 | Binding affinity to SERT (unknown origin) | 28731336 |
| Sodium-dependent noradrenaline transporter | Ki | = | 0.94 | nM | 9.03 | Tested in vitro for norepinephrine (NE) neuronal uptake inhibition | 2213832 |
| Sodium-dependent serotonin transporter | Ki | = | 1.01 | nM | 9.0 | Tested in vitro for serotonin(5-HT) neuronal uptake inhibition | 2213832 |
| Sodium-dependent dopamine transporter | Ki | = | 2.6 | nM | 8.59 | Tested in vitro for dopamine(DA) neuronal uptake inhibition | 2213832 |
| Sodium-dependent dopamine transporter | Ki | = | 5.2 | nM | 8.28 | Binding affinity to DAT (unknown origin) | 28731336 |
| Sodium-dependent noradrenaline transporter | Ki | = | 16.6 | nM | 7.78 | Binding affinity to NET (unknown origin) | 28731336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28731336 | 10.1021/acs.jmedchem.6b01827 | Rattus norvegicus | 3 |
| 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 |
| 2213832 | 10.1021/jm00172a018 | Mus musculus | 1 |
| 28731336 | 10.1021/acs.jmedchem.6b01827 | Sodium-dependent serotonin transporter | 1 |
| 28731336 | 10.1021/acs.jmedchem.6b01827 | Sodium-dependent noradrenaline transporter | 1 |
| 28731336 | 10.1021/acs.jmedchem.6b01827 | Sodium-dependent dopamine transporter | 1 |
| 28731336 | 10.1021/acs.jmedchem.6b01827 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine