Compound Detail
CHEMBL5835243
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COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@@H](CO)NC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL5835243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZOMAMNKJPYXFW-LJAQVGFWSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
963.9
MW (Da)
4.57
ALogP
14
HBA
3
HBD
213.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 10.48 | 10.48 | 0.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.9 | 9.8333 | 0.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 | IC50 | = | 0.033 | nM | 10.48 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.125 | nM | 9.9 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.16 | nM | 9.8 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.16 | nM | 9.8 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Data from ChEMBL 36 via Core Engine