Compound Detail
CHEMBL3593399
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Basic Information
| ChEMBL ID | CHEMBL3593399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXQHWNKKHXHIDQ-HTKOBJQYSA-N |
| Parent Compound | CHEMBL3594504 |
| Active Moiety | CHEMBL3594504 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
317.2
MW (Da)
2.36
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 0.77 | nM | 9.11 | Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-n... | 26051602 |
| Sodium-dependent dopamine transporter | IC50 | = | 70.0 | nM | 7.16 | Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-d... | 26051602 |
| Sodium-dependent serotonin transporter | IC50 | = | 350.0 | nM | 6.46 | 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