Compound Detail
CHEMBL5197997
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O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)Nc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])cc2)CC(O)C1O
Basic Information
| ChEMBL ID | CHEMBL5197997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSDDVWZWJRKMCC-RZLJTWSYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
585.0
MW (Da)
3.14
ALogP
10
HBA
6
HBD
199.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Urease CHEMBL4161 | IC50 | 4.96 | 4.96 | 11010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 5100.0 | nM | 5.29 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 35305460 |
| Urease | IC50 | = | 11010.0 | nM | 4.96 | Inhibition of jack bean urease | 35305460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35305460 | 10.1016/j.ejmech.2022.114273 | Urease | 1 |
| 35305460 | 10.1016/j.ejmech.2022.114273 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine