Compound Detail
CHEMBL101986
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Basic Information
| ChEMBL ID | CHEMBL101986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBEHQYYSOYTBFQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
246.7
MW (Da)
3.79
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.17 | 6.17 | 675.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 675.0 | nM | 6.17 | Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (m... | 10956207 |
| Sodium-dependent serotonin transporter | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus ... | 10956207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956207 | 10.1021/jm000191g | Sodium-dependent dopamine transporter | 1 |
| 10956207 | 10.1021/jm000191g | Sodium-dependent serotonin transporter | 1 |
| 10956207 | 10.1021/jm000191g | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine