Compound Detail
CHEMBL319525
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COc1ccc([C@@H]2Sc3cc(OC)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL319525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPKGOUAUMXYVOE-YADHBBJMSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
3.38
ALogP
7
HBA
0
HBD
68.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.92
Ki 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit alpha-1S CHEMBL3805 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit alpha-1S | Ki | = | 42.0 | nM | 7.38 | Displacement of [3H]diltiazem from L-type calcium channel of guinea pig striated... | - |
| Oryctolagus cuniculus | IC50 | = | 120.0 | nM | 6.92 | Vasorelaxant potency determined by relaxation of potassium depolarized rabbit ao... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80767-8 | Oryctolagus cuniculus | 1 |
| - | 10.1016/S0960-894X(01)80767-8 | Voltage-dependent L-type calcium channel subunit alpha-1S | 1 |
Data from ChEMBL 36 via Core Engine