Compound Detail
CHEMBL5942736
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NCCS(=O)(=O)c1ccc(-c2ccc3[nH]nc(C(F)(F)F)c3c2)c(-c2nnn[nH]2)c1S(N)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL5942736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGJLBWBFHGZBGM-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
0.81
ALogP
9
HBA
4
HBD
203.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.92 | 9.415 | 0.1 | 2 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.12 | nM | 9.92 | Enzyme Activity: The Class B enzyme activities were measured in the presence of ... | - |
| Metallo-beta-lactamase type 2 | IC50 | = | 0.98 | nM | 9.01 | Enzyme Activity: The Class B enzyme activities were measured in the presence of ... | - |
| Unchecked | IC50 | = | 1.22 | nM | 8.91 | Enzyme Activity: The Class B enzyme activities were measured in the presence of ... | - |
Data from ChEMBL 36 via Core Engine