Compound Detail
CHEMBL442895
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Basic Information
| ChEMBL ID | CHEMBL442895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHFMVVUVCALAMY-QMKXCQHVSA-N |
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
177.2
MW (Da)
-2.87
ALogP
5
HBA
5
HBD
110.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.62
IC50 3 meas. best 4.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.62 | 5.07 | 2410.0 | 3 |
| Beta-glucuronidase CHEMBL3217380 | Ki | 4.76 | 4.76 | 17510.0 | 1 |
| Beta-glucuronidase CHEMBL4082 | Ki | 4.67 | 4.67 | 21470.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.16 | 4.16 | 70000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2410.0 | nM | 5.62 | Inhibition of Bacteroides fragilis GUS pre-incubated for 5 to 30 mins before 4-m... | 32105467 |
| Unchecked | Ki | = | 12280.0 | nM | 4.91 | Inhibition of Clostridium perfringens GUS pre-incubated for 5 to 30 mins before ... | 32105467 |
| Beta-glucuronidase | Ki | = | 17510.0 | nM | 4.76 | Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methy... | 32105467 |
| Unchecked | Ki | = | 20990.0 | nM | 4.68 | Inhibition of Ruminococcus gnavus GUS pre-incubated for 5 to 30 mins before 4-me... | 32105467 |
| Beta-glucuronidase | Ki | = | 21470.0 | nM | 4.67 | Inhibition of bovine GUS pre-incubated for 5 to 30 mins before 4-methylumbellife... | 32105467 |
| Unchecked | IC50 | = | 70000.0 | nM | 4.16 | Inhibition of bovine liver beta-glucuronidase | 18703340 |
| Unchecked | IC50 | = | 70000.0 | nM | 4.16 | Inhibition of bovine liver beta-glucuronidase | 31835168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18703340 | 10.1016/j.bmc.2008.06.016 | Unchecked | 6 |
| 32105467 | 10.1021/acs.jmedchem.9b01918 | Unchecked | 3 |
| 32105467 | 10.1021/acs.jmedchem.9b01918 | Beta-glucuronidase | 2 |
| 18703340 | 10.1016/j.bmc.2008.06.016 | Cytosolic endo-beta-N-acetylglucosaminidase | 1 |
| 18703340 | 10.1016/j.bmc.2008.06.016 | Alpha-N-acetylgalactosaminidase | 1 |
| 31835168 | 10.1016/j.ejmech.2019.111921 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine