Compound Detail
CHEMBL78944
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CC1=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C(c2cccc([N+](=O)[O-])c2)/C1=C(\O)OCC1CCCO1
Basic Information
| ChEMBL ID | CHEMBL78944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSQXDLXGECZIEZ-SLEBQGDGSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
597.6
MW (Da)
3.74
ALogP
11
HBA
1
HBD
174.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL2830 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.16 | hr | Oryctolagus cuniculus |
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 | = | 25.1 | nM | 7.6 | 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 | 2 |
| 1377748 | 10.1021/jm00091a008 | Oryctolagus cuniculus | 2 |
Data from ChEMBL 36 via Core Engine