Compound Detail
CHEMBL3969299
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Cc1c(CC(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3969299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDGRTYSIHIRFEK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
533.5
MW (Da)
2.73
ALogP
11
HBA
0
HBD
170.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Molecular identity unknown CHEMBL612546 | IC50 | 5.95 | 5.95 | 1122.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Molecular identity unknown | IC50 | = | 1122.02 | nM | 5.95 | Vasorelaxing effect in Wistar rat thoracic aorta ring assessed as reduction of K... | - |
Data from ChEMBL 36 via Core Engine