Compound Detail
CHEMBL457869
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[Cl-].c1ccc(-c2cc(-c3ccc(N4CCOCC4)cc3)[s+]c(-c3ccc(N4CCOCC4)cc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL457869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQSMFIUREWIBTL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1186313 |
| Active Moiety | CHEMBL1186313 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.7
MW (Da)
6.70
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of verapamil-induced ATPase activity in lipid activated mouse P-glyco... | 18849167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18849167 | 10.1016/j.bmc.2008.09.065 | Unchecked | 2 |
| 18849167 | 10.1016/j.bmc.2008.09.065 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine