Compound Detail
CHEMBL3818946
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Basic Information
| ChEMBL ID | CHEMBL3818946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONCXYSPAUAMJLR-MIRNQTQTSA-N |
| Parent Compound | CHEMBL3819716 |
| Active Moiety | CHEMBL3819716 |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
404.8
MW (Da)
1.80
ALogP
7
HBA
2
HBD
97.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 44.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 40.02 | nM | Rattus norvegicus |
| F | 8.0 | % | Rattus norvegicus |
| MRT | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 1.4 | nM | 8.85 | Inhibition of human NET expressed in CHO cells assessed as [3H]-Norepinephrine r... | 27325446 |
| Sodium-dependent serotonin transporter | IC50 | = | 730.0 | nM | 6.14 | Inhibition of human SERT expressed in CHO cells assessed as [3H]-5-hydroxytrypta... | 27325446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27325446 | 10.1016/j.bmc.2016.06.014 | Rattus norvegicus | 5 |
| 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 |
| 27325446 | 10.1016/j.bmc.2016.06.014 | LLC-PK1 | 1 |
| 27325446 | 10.1016/j.bmc.2016.06.014 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine