Compound Detail
CHEMBL78651
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COCCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C1c1cccc(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL78651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXFDHMJRAXQWNN-LKUDQCMESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
595.5
MW (Da)
4.60
ALogP
9
HBA
1
HBD
131.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL2830 | IC50 | 8.54 | 8.54 | 2.9 | 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 | IC50 | = | 2.9 | nM | 8.54 | Blockade of calcium-evoked contractions in depolarized aortic strips | 1377748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1377748 | 10.1021/jm00091a008 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 1377748 | 10.1021/jm00091a008 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine