Compound Detail
CHEMBL5410696
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O=C1C(Cc2cc(O)cc(Cl)c2O)=C[C@H](O)[C@@H](O)[C@@]12CCc1cc(O)c(Cl)c(Cl)c1O2
Basic Information
| ChEMBL ID | CHEMBL5410696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPEPJYGJQDLXLK-LVXYXVKQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.7
MW (Da)
3.30
ALogP
7
HBA
5
HBD
127.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.62
Ki 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL3217380 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Beta-glucuronidase CHEMBL3217380 | Ki | 5.96 | 5.96 | 1090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 240.0 | nM | 6.62 | Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nit... | 36001934 |
| Beta-glucuronidase | Ki | = | 1090.0 | nM | 5.96 | Inhibition of Escherichia coli beta-glucuronidase assessed as inhibition constan... | 36001934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36001934 | 10.1016/j.ejmech.2022.114699 | Beta-glucuronidase | 4 |
| 36001934 | 10.1016/j.ejmech.2022.114699 | NAMALVA | 1 |
| 36001934 | 10.1016/j.ejmech.2022.114699 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine