Compound Detail
CHEMBL5949647
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NS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(N2CCCCC(O)C2)c1-c1nnn[nH]1
Basic Information
| ChEMBL ID | CHEMBL5949647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICEFTRLEGKQFTQ-JHJMLUEUSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
-1.49
ALogP
10
HBA
5
HBD
196.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.68 | 9.435 | 0.2 | 2 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
| Beta-lactamase CHEMBL1293244 | IC50 | 8.69 | 8.69 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.21 | nM | 9.68 | 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... | - |
| Metallo-beta-lactamase type 2 | IC50 | = | 0.68 | nM | 9.17 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Beta-lactamase | IC50 | = | 2.06 | nM | 8.69 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Data from ChEMBL 36 via Core Engine