Compound Detail
CHEMBL5960952
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C[C@H](CN)NS(=O)(=O)c1ccc(-c2cccc3c2nc(N)n3C)c(-c2nn[nH]n2)c1S(N)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL5960952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEZAYZOWIOZWCF-SECBINFHSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
-0.72
ALogP
11
HBA
5
HBD
230.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 10.49 | 10.49 | 0.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.97 | 9.8633 | 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 | = | 0.032 | nM | 10.49 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.108 | nM | 9.97 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.156 | nM | 9.81 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.156 | nM | 9.81 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Data from ChEMBL 36 via Core Engine