Compound Detail
CHEMBL5811235
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NCCC1CCN(c2ccc(S(=O)(=O)N[C@@H]3CCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
Basic Information
| ChEMBL ID | CHEMBL5811235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRKUMWGVQSYXGB-CYBMUJFWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
-1.28
ALogP
10
HBA
5
HBD
202.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.1 | 9.445 | 0.1 | 2 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| Beta-lactamase CHEMBL1293244 | IC50 | 8.73 | 8.73 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.08 | nM | 10.1 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Metallo-beta-lactamase type 2 | IC50 | = | 0.72 | nM | 9.14 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Unchecked | IC50 | = | 1.61 | nM | 8.79 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Beta-lactamase | IC50 | = | 1.85 | nM | 8.73 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Data from ChEMBL 36 via Core Engine