Compound Detail
CHEMBL1598680
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COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL1598680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBBHBTPTTSWHBA-XMMPIXPASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
3.68
ALogP
8
HBA
1
HBD
111.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel CHEMBL2095177 | Ki | 8.15 | 8.15 | 7.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel | Ki | = | 7.11 | nM | 8.15 | Inhibition of [3H]nitrendipine binding to L-type calcium channel from rat brain ... | 3023614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3023614 | 10.1021/jm00162a013 | Voltage-gated L-type calcium channel | 1 |
| 3023614 | 10.1021/jm00162a013 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine