Compound Detail
CHEMBL597967
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Basic Information
| ChEMBL ID | CHEMBL597967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKLRTSAUACDUNQ-GTKSSXFLSA-N |
| Parent Compound | CHEMBL1198180 |
| Active Moiety | CHEMBL1198180 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
3.46
ALogP
3
HBA
2
HBD
35.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.3 | 6.3 | 499.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 14.0 | nM | 7.85 | Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells | 20131864 |
| Sodium-dependent serotonin transporter | IC50 | = | 499.0 | nM | 6.3 | Inhibition of serotonin uptake at human SERT expressed in human JAR cells | 20131864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20131864 | 10.1021/jm901559e | Sodium-dependent noradrenaline transporter | 1 |
| 20131864 | 10.1021/jm901559e | Sodium-dependent serotonin transporter | 1 |
| 20131864 | 10.1021/jm901559e | Unchecked | 1 |
| 20131864 | 10.1021/jm901559e | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine