Compound Detail
CHEMBL1289642
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O=C(O)C(=O)O.O=C(OCc1ccc([N+](=O)[O-])cc1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
Basic Information
| ChEMBL ID | CHEMBL1289642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJSMKMFJBWGIRO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1618543 |
| Active Moiety | CHEMBL1618543 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
409.3
MW (Da)
4.27
ALogP
5
HBA
1
HBD
81.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.89 | 5.89 | 1295.0 | 1 |
| Transporter CHEMBL6184 | Ki | 5.84 | 5.84 | 1444.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 6.4 | nM | 8.19 | Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat ... | 20980153 |
| Sodium-dependent dopamine transporter | Ki | = | 1295.0 | nM | 5.89 | Displacement of [3H]WIN 35428 from dopamine transporter in Sprague-Dawley rat br... | 20980153 |
| Transporter | Ki | = | 1444.0 | nM | 5.84 | Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley... | 20980153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20980153 | 10.1016/j.bmc.2010.09.060 | Unchecked | 3 |
| 20980153 | 10.1016/j.bmc.2010.09.060 | Sodium-dependent serotonin transporter | 1 |
| 20980153 | 10.1016/j.bmc.2010.09.060 | Sodium-dependent dopamine transporter | 1 |
| 20980153 | 10.1016/j.bmc.2010.09.060 | Transporter | 1 |
Data from ChEMBL 36 via Core Engine