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Compound Detail

CHEMBL4126465

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O=C(O)/C(S)=C/c1c(F)ccc(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126465
Phase Preclinical
Structure Type MOL
InChI Key AFXJYTIRLSCBCG-CLTKARDFSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

234.2
MW (Da)
2.46
ALogP
2
HBA
2
HBD
37.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H5F3O2S
MW 234.20
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.79

Activity Summary

IC50 5 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 6.35 100.0 4
Metallo-beta-lactamase type 2
CHEMBL4295695
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibition of recombinant full-length bacterial His6-tagged SPM1 (29 to 276 resi... 29655609
Metallo-beta-lactamase type 2 IC50 = 300.0 nM 6.52 Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21... 29655609
Unchecked IC50 = 300.0 nM 6.52 Inhibition of recombinant full-length bacterial His6-tagged VIM2 (27 to 266 resi... 29655609
Unchecked IC50 = 400.0 nM 6.4 Inhibition of recombinant bacterial IMP1 expressed in Escherichia coli BL21 (DE3... 29655609
Unchecked IC50 = 3300.0 nM 5.48 Inhibition of recombinant bacterial NDM1 expressed in Escherichia coli BL21 (DE3... 29655609

Literature References

PubMed DOI Target Context # Activities
29655609 10.1016/j.bmc.2018.02.043 Unchecked 4
29655609 10.1016/j.bmc.2018.02.043 Metallo-beta-lactamase type 2 1
29655609 10.1016/j.bmc.2018.02.043 Beta-lactamase TEM 1
29655609 10.1016/j.bmc.2018.02.043 Beta-lactamase CTX-M 1
29655609 10.1016/j.bmc.2018.02.043 Beta-lactamase 1
29655609 10.1016/j.bmc.2018.02.043 Beta-lactamase OXA-10 1

Data from ChEMBL 36 via Core Engine