Compound Detail
CHEMBL5970406
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C[C@H](CN)NS(=O)(=O)c1ccc(N2CC[C@@H](CN)[C@@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL5970406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODGLPRDZERDAQX-VWYCJHECSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
-1.74
ALogP
10
HBA
5
HBD
216.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.15 | 9.39 | 0.1 | 2 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| Beta-lactamase CHEMBL1293244 | IC50 | 8.95 | 8.95 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.07 | nM | 10.15 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Metallo-beta-lactamase type 2 | IC50 | = | 0.19 | nM | 9.72 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Beta-lactamase | IC50 | = | 1.12 | nM | 8.95 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Unchecked | IC50 | = | 2.35 | nM | 8.63 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Data from ChEMBL 36 via Core Engine