Compound Detail
CHEMBL3310488
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Basic Information
| ChEMBL ID | CHEMBL3310488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVYVBCVILBXGLV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
319.8
MW (Da)
4.52
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.42 | 7.42 | 37.7 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.16 | 7.16 | 68.6 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.79 | 6.79 | 162.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 37.7 | nM | 7.42 | Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 1... | 24974340 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 68.6 | nM | 7.16 | Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells aft... | 24974340 |
| Sodium-dependent dopamine transporter | IC50 | = | 162.0 | nM | 6.79 | Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins b... | 24974340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24974340 | 10.1016/j.bmcl.2014.06.026 | Sodium-dependent serotonin transporter | 4 |
| 24974340 | 10.1016/j.bmcl.2014.06.026 | Sodium-dependent noradrenaline transporter | 4 |
| 24974340 | 10.1016/j.bmcl.2014.06.026 | Sodium-dependent dopamine transporter | 4 |
| 24974340 | 10.1016/j.bmcl.2014.06.026 | Liver microsome | 1 |
| 24974340 | 10.1016/j.bmcl.2014.06.026 | Cytochrome P450 1A2 | 1 |
| 24974340 | 10.1016/j.bmcl.2014.06.026 | Cytochrome P450 2D6 | 1 |
| 24974340 | 10.1016/j.bmcl.2014.06.026 | Cytochrome P450 2C9 | 1 |
| 24974340 | 10.1016/j.bmcl.2014.06.026 | Cytochrome P450 3A4 | 1 |
| 24974340 | 10.1016/j.bmcl.2014.06.026 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine