Compound Detail
CHEMBL355473
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COc1ccc(C(C#N)(CCCN(C)CCc2ccc(N(C)C(=O)C([N+]#N)C(F)(F)F)cc2)C(C)C)cc1OC
Basic Information
| ChEMBL ID | CHEMBL355473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGYIWROHVVKEFD-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
5.82
ALogP
6
HBA
0
HBD
94.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.98
Ki 2 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.42 | 7.42 | 37.6 | 2 |
| Rattus norvegicus CHEMBL376 | EC50 | 6.98 | 6.98 | 105.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 37.6 | nM | 7.42 | Binding affinity to displace 0.4 nM of [3H]- gallopamil in rat myocardial membra... | 2153831 |
| Unchecked | Ki | = | 37.6 | nM | 7.42 | Binding affinity to displace 0.4 nM of [3H]- gallopamil in rat myocardial membra... | 2153831 |
| Rattus norvegicus | EC50 | = | 105.0 | nM | 6.98 | Effective concentration for negative inotropic effect in rat myocardial ventricu... | 2153831 |
| Rattus norvegicus | EC50 | = | 105.0 | nM | 6.98 | Effective concentration for negative inotropic effect in rat myocardial ventricu... | 2153831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2153831 | 10.1021/jm00164a064 | Rattus norvegicus | 2 |
| 2153831 | 10.1021/jm00164a064 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine