Compound Detail
CHEMBL2096859
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Basic Information
| ChEMBL ID | CHEMBL2096859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNVGNUVAMRLMSG-HXSCFSKGSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
338.2
MW (Da)
3.19
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Ki 2 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.8 | 7.8 | 15.7 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.87 | 6.87 | 136.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.57 | 6.57 | 272.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 15.7 | nM | 7.8 | Displacement of [3H]WIN-35428 from DAT | 15566309 |
| Sodium-dependent noradrenaline transporter | Ki | = | 136.0 | nM | 6.87 | Displacement of [3H]nisoxetine from NET | 15566309 |
| Sodium-dependent serotonin transporter | Ki | = | 140.0 | nM | 6.85 | Displacement of [3H]paroxetine from 5HTT | 15566309 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 272.0 | nM | 6.57 | Displacement of [3H]nisoxetine from NET | 15566309 |
| Sodium-dependent serotonin transporter | IC50 | = | 570.0 | nM | 6.24 | Displacement of [3H]paroxetine from 5HTT | 15566309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566309 | 10.1021/jm0401311 | Mus musculus | 28 |
| 15566309 | 10.1021/jm0401311 | Rattus norvegicus | 4 |
| 15566309 | 10.1021/jm0401311 | Sodium-dependent noradrenaline transporter | 2 |
| 15566309 | 10.1021/jm0401311 | Sodium-dependent serotonin transporter | 2 |
| 15566309 | 10.1021/jm0401311 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine