Compound Detail
CHEMBL4643758
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CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)C4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12
Basic Information
| ChEMBL ID | CHEMBL4643758 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XETHJOZXBVWLLM-OEMJFCHDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
708.7
MW (Da)
6.25
ALogP
12
HBA
8
HBD
214.4
PSA (Ų)
0.08
QED
4
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Beta-glucuronidase CHEMBL3217380 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Beta-glucuronidase CHEMBL2728 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 330.0 | nM | 6.48 | Inhibition of Staphylococcus pasteuri beta-glucuronidase | 31835168 |
| Beta-glucuronidase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of Escherichia coli beta-glucuronidase | 31835168 |
| Beta-glucuronidase | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of whole human gut bacterial beta-glucuronidase | 31835168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31835168 | 10.1016/j.ejmech.2019.111921 | Beta-glucuronidase | 3 |
| 31835168 | 10.1016/j.ejmech.2019.111921 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine