Compound Detail
CHEMBL2092901
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CCOC(=O)N1C(=S)N=C(C)/C(=C(/O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL2092901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNQUJICKNQOWHX-DPEHCCBOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
407.4
MW (Da)
4.05
ALogP
7
HBA
1
HBD
114.5
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 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel CHEMBL2095229 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel | IC50 | = | 2.0 | nM | 8.7 | In vitro vasorelaxant activity (calcium channel blocking activity) was determine... | 2391701 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2391701 | 10.1021/jm00171a044 | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine