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Compound Detail

CHEMBL1173347

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O=C(O)CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173347
Phase Preclinical
Structure Type MOL
InChI Key HNNIYYQDBWHDCQ-UITAMQMPSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
2.11
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8FNO3S2
MW 297.33
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.96

Activity Summary

IC50 5 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.7 5.038 200.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 200.0 nM 6.7 Inhibition of bacterial L1 expressed in Escherichia coli BL21(DE3) using cefazol... 29670701
Unchecked IC50 = 14400.0 nM 4.84 Inhibition of bacterial VIM2 expressed in Escherichia coli BL21(DE3) using cefaz... 29670701
Unchecked IC50 = 15400.0 nM 4.81 Inhibition of bacterial NDM1 expressed in Escherichia coli BL21(DE3) using cefaz... 29670701
Unchecked IC50 = 34500.0 nM 4.46 Inhibition of recombinant full-length bacterial His6-tagged VIM2 (27 to 266 resi... 29655609
Unchecked IC50 = 42100.0 nM 4.38 Inhibition of His-tagged recombinant NS5B Cdelta 21 polymerase expressed in Esch... 20627595

Literature References

PubMed DOI Target Context # Activities
29670701 10.1021/acsmedchemlett.7b00548 Unchecked 8
29655609 10.1016/j.bmc.2018.02.043 Unchecked 4
20627595 10.1016/j.bmc.2010.05.030 Unchecked 1
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