Compound Detail
CHEMBL3818117
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Basic Information
| ChEMBL ID | CHEMBL3818117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BALZOYHHBVRKSZ-NXCSSKFKSA-N |
| Parent Compound | CHEMBL3819706 |
| Active Moiety | CHEMBL3819706 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
341.8
MW (Da)
2.17
ALogP
3
HBA
2
HBD
53.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 0.08 | nM | 10.1 | Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine r... | 27325446 |
| Sodium-dependent serotonin transporter | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytrypta... | 27325446 |
| Sodium-dependent dopamine transporter | IC50 | = | 66.0 | nM | 7.18 | Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptak... | 27325446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27325446 | 10.1016/j.bmc.2016.06.014 | Unchecked | 2 |
| 27325446 | 10.1016/j.bmc.2016.06.014 | Sodium-dependent noradrenaline transporter | 1 |
| 27325446 | 10.1016/j.bmc.2016.06.014 | Sodium-dependent serotonin transporter | 1 |
| 27325446 | 10.1016/j.bmc.2016.06.014 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine