Compound Detail
CHEMBL2110169
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CCOC(=O)[C@H]1[C@H]2/C(=C(\O)OCC)C(C)=N[C@]1(C)Sc1ccc([N+](=O)[O-])cc12
Basic Information
| ChEMBL ID | CHEMBL2110169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTQDBWCKNHFWKA-RAQPGAAPSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
3.96
ALogP
8
HBA
1
HBD
111.3
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.47
Ki 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940 | Ki | 6.19 | 6.19 | 650.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.47 | 5.47 | 3400.0 | 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-1C | Ki | = | 650.0 | nM | 6.19 | Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine... | 2435904 |
| Rattus norvegicus | IC50 | = | 3400.0 | nM | 5.47 | Dose-dependent inhibition of calcium contraction in depolarized rat aortic strip... | 2435904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2435904 | 10.1021/jm00387a019 | Rattus norvegicus | 1 |
| 2435904 | 10.1021/jm00387a019 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
Data from ChEMBL 36 via Core Engine