Compound Detail
CHEMBL3593401
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Basic Information
| ChEMBL ID | CHEMBL3593401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZFSSAZWIAREQM-YLCXCWDSSA-N |
| Parent Compound | CHEMBL3594475 |
| Active Moiety | CHEMBL3594475 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
331.2
MW (Da)
2.80
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 5.8 | nM | 8.24 | Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-n... | 26051602 |
| Sodium-dependent serotonin transporter | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-... | 26051602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26051602 | 10.1016/j.bmc.2015.05.017 | Unchecked | 2 |
| 26051602 | 10.1016/j.bmc.2015.05.017 | Sodium-dependent noradrenaline transporter | 1 |
| 26051602 | 10.1016/j.bmc.2015.05.017 | Sodium-dependent serotonin transporter | 1 |
| 26051602 | 10.1016/j.bmc.2015.05.017 | Sodium-dependent dopamine transporter | 1 |
| 26051602 | 10.1016/j.bmc.2015.05.017 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine