Compound Detail
CHEMBL3392289
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CCOC(=O)C1=C(C)NC(SCCN(C)Cc2ccccc2)=NC1c1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL3392289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHCOMYVNJCPWRT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
4.30
ALogP
8
HBA
1
HBD
97.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | IC50 | = | 170.0 | nM | 6.77 | Vasorelaxant potency in isolated potassium (K(+)-depolarized rabbit thoracic aor... | 2329573 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2329573 | 10.1021/jm00167a035 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine