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Compound Detail

CHEMBL3792857

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O=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3792857
Phase Preclinical
Structure Type MOL
InChI Key ZCOCHUAGSBNGCP-CLTKARDFSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

283.6
MW (Da)
4.00
ALogP
2
HBA
2
HBD
37.3
PSA (Ų)
0.49
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 C9H5Cl3O2S
MW 283.56
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.46

Activity Summary

IC50 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.7 6.7933 20.0 6
Metallo-beta-lactamase type 2
CHEMBL4295695
 IC50 7.1 7.1 80.0 1
Metallo-beta-lactamase type 2
CHEMBL1169593
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20.0 nM 7.7 Inhibition of recombinant full-length bacterial His6-tagged SPM1 (29 to 276 resi... 29655609
Unchecked IC50 = 20.0 nM 7.7 Inhibition of recombinant bacterial IMP1 expressed in Escherichia coli BL21 (DE3... 29655609
Unchecked IC50 = 40.0 nM 7.4 Inhibition of recombinant full-length bacterial His6-tagged VIM2 (27 to 266 resi... 29655609
Metallo-beta-lactamase type 2 IC50 = 80.0 nM 7.1 Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21... 29655609
Metallo-beta-lactamase type 2 IC50 = 200.0 nM 6.7 Inhibition of Aeromonas hydrophila CphA using fluorogenic cephalosporin as subst... 29655609
Unchecked IC50 = 440.0 nM 6.36 Inhibition of recombinant Escherichia coli VIM-1 34778771
Unchecked IC50 = 1050.0 nM 5.98 Inhibition of recombinant Escherichia coli NDM-1 34778771
Unchecked IC50 = 2400.0 nM 5.62 Inhibition of recombinant bacterial NDM1 expressed in Escherichia coli BL21 (DE3... 29655609

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00380F Pseudomonas aeruginosa 57
- 10.1039/C5MD00380F Klebsiella pneumoniae 21
- 10.1039/C5MD00380F Klebsiella oxytoca 6
- 10.1039/C5MD00380F Escherichia coli 6
- 10.1039/C5MD00380F Providencia stuartii 6
29655609 10.1016/j.bmc.2018.02.043 Unchecked 4
- 10.1039/C5MD00380F Enterobacter cloacae 3
29655609 10.1016/j.bmc.2018.02.043 Metallo-beta-lactamase type 2 2
34778771 10.1039/D1MD00187F Unchecked 2
- 10.1039/C5MD00380F Galleria mellonella 1
- 10.1039/C5MD00380F Unchecked 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