Compound Detail
CHEMBL5980038
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NCCS(=O)(=O)c1ccc(-c2cccc3[nH]c(=O)[nH]c23)c(-c2nnn[nH]2)c1S(N)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL5980038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXCYFKTYYYHTOW-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
-0.92
ALogP
9
HBA
5
HBD
223.4
PSA (Ų)
0.24
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.79 | 9.39 | 0.2 | 4 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 9.6 | 9.45 | 0.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.162 | nM | 9.79 | Enzyme Activity: The Class B enzyme activities were measured in the presence of ... | - |
| Metallo-beta-lactamase type 2 | IC50 | = | 0.254 | nM | 9.6 | Enzyme Activity: The Class B enzyme activities were measured in the presence of ... | - |
| Unchecked | IC50 | = | 0.415 | nM | 9.38 | Enzyme Activity: The Class B enzyme activities were measured in the presence of ... | - |
| Unchecked | IC50 | = | 0.44 | nM | 9.36 | Enzyme Activity: The Class B enzyme activities were measured in the presence of ... | - |
| Metallo-beta-lactamase type 2 | IC50 | = | 0.497 | nM | 9.3 | Enzyme Activity: The Class B enzyme activities were measured in the presence of ... | - |
| Unchecked | IC50 | = | 0.931 | nM | 9.03 | Enzyme Activity: The Class B enzyme activities were measured in the presence of ... | - |
Data from ChEMBL 36 via Core Engine