Compound Detail
CHEMBL3331500
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Basic Information
| ChEMBL ID | CHEMBL3331500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIEJRRVRKHMDOB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3545693 |
| Active Moiety | CHEMBL3545693 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
270.4
MW (Da)
3.05
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.75 | 7.75 | 17.9 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.73 | 6.73 | 187.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 17.9 | nM | 7.75 | Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by n... | 25221656 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 34.0 | nM | 7.47 | Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by ne... | 25221656 |
| Sodium-dependent dopamine transporter | IC50 | = | 187.0 | nM | 6.73 | Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by ne... | 25221656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25221656 | 10.1021/ml500187a | Sodium-dependent serotonin transporter | 2 |
| 25221656 | 10.1021/ml500187a | Sodium-dependent noradrenaline transporter | 2 |
| 25221656 | 10.1021/ml500187a | Sodium-dependent dopamine transporter | 2 |
| 25221656 | 10.1021/ml500187a | Unchecked | 2 |
| 25221656 | 10.1021/ml500187a | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine