Compound Detail
CHEMBL4641100
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CC1(C)CCC2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4641100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHNHSSDLPGLYQH-MAVBWZAMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
5.18
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL3217380 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 63000.0 | nM | 4.2 | Inhibition of Escherichia coli beta-glucuronidase using p-nitrophenyl-beta-D-glu... | 31835168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31835168 | 10.1016/j.ejmech.2019.111921 | Beta-glucuronidase | 1 |
Data from ChEMBL 36 via Core Engine