Compound Detail
CHEMBL4228171
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Basic Information
| ChEMBL ID | CHEMBL4228171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSZGIFQDUIROGN-PMACEKPBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
3.88
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Kd | 7.38 | 7.38 | 42.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Kd | 6.7 | 6.7 | 200.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Kd | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | Kd | = | 42.0 | nM | 7.38 | Binding affinity to human NET expressed in HEK293 cells after 60 mins in presenc... | 28731336 |
| Sodium-dependent dopamine transporter | Kd | = | 200.0 | nM | 6.7 | Binding affinity to human DAT expressed in HEK293 cells after 60 mins in presenc... | 28731336 |
| Sodium-dependent serotonin transporter | Kd | = | 210.0 | nM | 6.68 | Binding affinity to human SERT expressed in HEK293 cells after 60 mins in presen... | 28731336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine