Compound Detail
CHEMBL5739899
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C[C@@H](CN)NS(=O)(=O)c1ccc(N2CCC(O)(CN)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL5739899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GETXNWVQSYMCNC-JTQLQIEISA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
-2.57
ALogP
11
HBA
6
HBD
236.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 9.37 | 9.37 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.19 | 8.755 | 0.7 | 2 |
| Beta-lactamase CHEMBL1293244 | IC50 | 8.83 | 8.83 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 | IC50 | = | 0.43 | nM | 9.37 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Unchecked | IC50 | = | 0.65 | nM | 9.19 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Beta-lactamase | IC50 | = | 1.48 | nM | 8.83 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Unchecked | IC50 | = | 4.8 | nM | 8.32 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Data from ChEMBL 36 via Core Engine