Compound Detail
CHEMBL195738
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Basic Information
| ChEMBL ID | CHEMBL195738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMLRFWSQUZRITP-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
277.3
MW (Da)
2.53
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.37
Ki 2 meas. best 8.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Norepinephrine transporter CHEMBL304 | Ki | 8.67 | 8.67 | 2.1 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 8.37 | 8.37 | 4.2 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.77 | 7.77 | 17.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.16 | 7.16 | 69.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norepinephrine transporter | Ki | = | 2.12 | nM | 8.67 | Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cere... | 15916437 |
| Norepinephrine transporter | IC50 | = | 4.23 | nM | 8.37 | Inhibition of [3H]nisoxetine binding to rat cerebral cortex norepinephrine trans... | 15916437 |
| Sodium-dependent dopamine transporter | IC50 | = | 9.38 | nM | 8.03 | Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter | 15916437 |
| Sodium-dependent serotonin transporter | Ki | = | 17.1 | nM | 7.77 | Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral... | 15916437 |
| Sodium-dependent serotonin transporter | IC50 | = | 69.8 | nM | 7.16 | Inhibition of [3H]paroxetine binding to rat cortex serotonin transporter | 15916437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15916437 | 10.1021/jm058164j | Norepinephrine transporter | 2 |
| 15916437 | 10.1021/jm058164j | Sodium-dependent serotonin transporter | 2 |
| 15916437 | 10.1021/jm058164j | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine