Compound Detail
CHEMBL522699
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
CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccc([N+](=O)[O-])cc1)[C@@H](c1ccc(Cl)cc1)C2.Cl
Basic Information
| ChEMBL ID | CHEMBL522699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFRJSOUJVWXXAT-GAPKJMMISA-N |
| Parent Compound | CHEMBL1187818 |
| Active Moiety | CHEMBL1187818 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
380.9
MW (Da)
4.87
ALogP
3
HBA
0
HBD
46.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.64
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 0.9 | nM | 9.05 | Displacement of [3H]WIN-35428 from dopamine transporter | 18434164 |
| Sodium-dependent noradrenaline transporter | Ki | = | 230.0 | nM | 6.64 | Displacement of [3H]nisoxetine from norepinephrine transporter | 18434164 |
| Sodium-dependent serotonin transporter | Ki | = | 620.0 | nM | 6.21 | Displacement of [3H]paroxetine from serotonin transporter | 18434164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18434164 | 10.1016/j.bmc.2008.04.008 | Unchecked | 2 |
| 18434164 | 10.1016/j.bmc.2008.04.008 | Sodium-dependent dopamine transporter | 1 |
| 18434164 | 10.1016/j.bmc.2008.04.008 | Sodium-dependent noradrenaline transporter | 1 |
| 18434164 | 10.1016/j.bmc.2008.04.008 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine