Compound Detail
CHEMBL3612830
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Basic Information
| ChEMBL ID | CHEMBL3612830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMWWIRQFIVCLLM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
6.59
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.7 | 5.7 | 2020.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.12 | 5.12 | 7670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 1350.0 | nM | 5.87 | Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by... | 28274674 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 2020.0 | nM | 5.7 | Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 ce... | 28274674 |
| Sodium-dependent serotonin transporter | IC50 | = | 7670.0 | nM | 5.12 | Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK29... | 28274674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26337019 | 10.1016/j.bmc.2015.08.022 | Sodium-dependent serotonin transporter | 1 |
| 26337019 | 10.1016/j.bmc.2015.08.022 | Sodium-dependent noradrenaline transporter | 1 |
| 28274674 | 10.1016/j.bmc.2017.02.051 | Sodium-dependent serotonin transporter | 1 |
| 28274674 | 10.1016/j.bmc.2017.02.051 | Sodium-dependent noradrenaline transporter | 1 |
| 28274674 | 10.1016/j.bmc.2017.02.051 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine