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Compound Detail

CHEMBL66070

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O=C(O)CN1C(=O)/C(=C/c2ccccc2)SC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL66070
Phase Preclinical
Structure Type MOL
InChI Key CMANXDDFFAZWJR-TWGQIWQCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
1.97
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 C12H9NO3S2
MW 279.34
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.65

Activity Summary

IC50 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.5 5.465 320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 320.0 nM 6.5 Inhibition of bacterial L1 expressed in Escherichia coli BL21(DE3) using cefazol... 29670701
Unchecked IC50 = 36800.0 nM 4.43 Inhibition of recombinant full-length bacterial His6-tagged VIM2 (27 to 266 resi... 29655609

Literature References

PubMed DOI Target Context # Activities
29670701 10.1021/acsmedchemlett.7b00548 Unchecked 8
29655609 10.1016/j.bmc.2018.02.043 Unchecked 4
24890653 10.1016/j.bmc.2014.05.004 1-deoxy-D-xylulose 5-phosphate reductoisomerase 2
24890653 10.1016/j.bmc.2014.05.004 Malate dehydrogenase 2
11012024 10.1016/s0960-894x(00)00444-3 Beta-lactamase 1
11012024 10.1016/s0960-894x(00)00444-3 Beta-lactamase TEM 1
19217283 10.1016/j.bmcl.2009.01.083 HeLa 1
19217283 10.1016/j.bmcl.2009.01.083 Trypanosoma brucei 1
19217283 10.1016/j.bmcl.2009.01.083 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