Compound Detail
CHEMBL204616
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CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)C2c2cccc([N+](=O)[O-])c2)C1c1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL204616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSMPZIUSOLTPEU-NZQNVWLTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
830.9
MW (Da)
9.69
ALogP
14
HBA
2
HBD
222.5
PSA (Ų)
0.04
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel CHEMBL2095229 | IC50 | 10.48 | 10.48 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel | IC50 | = | 0.033 | nM | 10.48 | Inhibition of [3H]nitrendipine binding to L-type calcium channel of guinea pig i... | 2840498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2840498 | 10.1021/jm00403a002 | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine