Compound Detail
CHEMBL5434080
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O=C(O)c1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2n1
Basic Information
| ChEMBL ID | CHEMBL5434080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGYJUNSCNPKAQX-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.3
MW (Da)
3.66
ALogP
6
HBA
2
HBD
139.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.62
Ki 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.62 | 6.2867 | 240.0 | 3 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 240.0 | nM | 6.62 | Inhibition of IMP-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incu... | 37585683 |
| Metallo-beta-lactamase type 2 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expresse... | 37585683 |
| Unchecked | IC50 | = | 380.0 | nM | 6.42 | Inhibition of VIM-2 (unknown origin) incubated for 15 mins by absorbance based m... | 37585683 |
| 72 kDa type IV collagenase | Ki | = | 600.0 | nM | 6.22 | Binding affinity to human recombinant MMP-2 CD assessed as inhibition constant u... | 37585683 |
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of GIM1 (unknown origin) incubated for 15 mins by absorbance based mi... | 37585683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37585683 | 10.1021/acs.jmedchem.3c00171 | Unchecked | 4 |
| 37585683 | 10.1021/acs.jmedchem.3c00171 | 72 kDa type IV collagenase | 2 |
| 37585683 | 10.1021/acs.jmedchem.3c00171 | Metallo-beta-lactamase type 2 | 1 |
| 37585683 | 10.1021/acs.jmedchem.3c00171 | Histone deacetylase 1 | 1 |
| 37585683 | 10.1021/acs.jmedchem.3c00171 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine