Compound Detail
CHEMBL5823831
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Nc1nc2c(-c3ccc(S(=O)(=O)NCC4(O)CCNCC4)c(S(N)(=O)=O)c3-c3nnn[nH]3)cccc2s1
Basic Information
| ChEMBL ID | CHEMBL5823831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHGHDVNQBZMSRJ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
-0.23
ALogP
12
HBA
6
HBD
232.0
PSA (Ų)
0.17
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 10.57 | 10.57 | 0.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 10.12 | 9.9667 | 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 | = | 0.027 | nM | 10.57 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.076 | nM | 10.12 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.129 | nM | 9.89 | BIOLOGICAL ASSAYS: The Class B enzyme activities were measured in the presence o... | - |
| Unchecked | IC50 | = | 0.129 | nM | 9.89 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Data from ChEMBL 36 via Core Engine