Compound Detail
CHEMBL4642119
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C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4642119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSEPOEIKWTXTHS-ABXNNFBUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
5.39
ALogP
4
HBA
3
HBD
94.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL4814 | IC50 | 4.37 | 4.37 | 42490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 42490.0 | nM | 4.37 | Inhibition of rat liver beta-glucuronidase | 31835168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31835168 | 10.1016/j.ejmech.2019.111921 | Beta-glucuronidase | 2 |
Data from ChEMBL 36 via Core Engine