Compound Detail
CHEMBL5849105
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Nc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CCCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
Basic Information
| ChEMBL ID | CHEMBL5849105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGCIOOTXJABATI-LLVKDONJSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
-0.81
ALogP
10
HBA
5
HBD
211.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 10.36 | 10.36 | 0.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 10.0 | 9.8333 | 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 | = | 0.044 | nM | 10.36 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.101 | nM | 10.0 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.176 | nM | 9.75 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.176 | nM | 9.75 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Data from ChEMBL 36 via Core Engine