Compound Detail
CHEMBL2096878
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Basic Information
| ChEMBL ID | CHEMBL2096878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCJYSKHDYKCJTO-CFBBYLOMSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
321.5
MW (Da)
4.74
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.62
Ki 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.62 | 6.62 | 238.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.42 | 6.42 | 376.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.82 | 5.82 | 1530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 238.0 | nM | 6.62 | Displacement of [3H]WIN-35428 from DAT | 16279803 |
| Sodium-dependent serotonin transporter | Ki | = | 376.0 | nM | 6.42 | Displacement of [3H]paroxetine from 5HTT | 16279803 |
| Sodium-dependent serotonin transporter | IC50 | = | 1530.0 | nM | 5.82 | Displacement of [3H]paroxetine from 5HTT | 16279803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16279803 | 10.1021/jm0582423 | Sodium-dependent serotonin transporter | 2 |
| 16279803 | 10.1021/jm0582423 | Sodium-dependent dopamine transporter | 1 |
| 16279803 | 10.1021/jm0582423 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine