Compound Detail
CHEMBL1813479
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Basic Information
| ChEMBL ID | CHEMBL1813479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITPUGBSWGNTRDI-SMDDNHRTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
237.3
MW (Da)
2.95
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.96 | 5.96 | 1096.5 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.55 | 5.55 | 2818.4 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.19 | 5.19 | 6456.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 1096.48 | nM | 5.96 | Inhibition of serotonin reuptake at SERT expressed in HEK293 cells | 21739935 |
| Sodium-dependent dopamine transporter | IC50 | = | 2818.38 | nM | 5.55 | Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells | 21739935 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 6456.54 | nM | 5.19 | Inhibition of norepinephrine reuptake at NET expressed in MDCK cells | 21739935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21739935 | 10.1021/jm101312a | Sodium-dependent serotonin transporter | 1 |
| 21739935 | 10.1021/jm101312a | Sodium-dependent noradrenaline transporter | 1 |
| 21739935 | 10.1021/jm101312a | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine