Compound Detail
CHEMBL1289190
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
Basic Information
| ChEMBL ID | CHEMBL1289190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOWUJOWPZFHFSA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1618465 |
| Active Moiety | CHEMBL1618465 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
423.3
MW (Da)
4.61
ALogP
5
HBA
0
HBD
72.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Transporter CHEMBL6184 | Ki | 6.48 | 6.48 | 333.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 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 serotonin transporter | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat ... | 20980153 |
| Transporter | Ki | = | 333.0 | nM | 6.48 | Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley... | 20980153 |
| Sodium-dependent dopamine transporter | Ki | = | 1530.0 | nM | 5.82 | Displacement of [3H]WIN 35428 from dopamine transporter in Sprague-Dawley rat br... | 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