Compound Detail
CHEMBL4639507
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COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2)o1
Basic Information
| ChEMBL ID | CHEMBL4639507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQUMUENGLFKEDT-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
553.8
MW (Da)
5.00
ALogP
7
HBA
2
HBD
123.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL2728 | IC50 | 5.62 | 5.62 | 2400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of beta-glucuronidase (unknown origin) | 30496988 |
| Beta-glucuronidase | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glu... | 31835168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30496988 | 10.1016/j.ejmech.2018.11.017 | Beta-glucuronidase | 1 |
| 31835168 | 10.1016/j.ejmech.2019.111921 | Beta-glucuronidase | 1 |
Data from ChEMBL 36 via Core Engine