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Compound Detail

CHEMBL165058

(ETHENYLSULFONYL)BENZENE
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C=CS(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL165058
Name (ETHENYLSULFONYL)BENZENE
Phase Preclinical
Structure Type MOL
InChI Key UJTPZISIAWDGFF-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

168.2
MW (Da)
1.60
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.67
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 C8H8O2S
MW 168.22
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.55

Activity Summary

IC50 7 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 4.9967 2000.0 3
ADMET
CHEMBL612558
 IC50 5.1 5.1 7910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2000.0 nM 5.7 In vitro inhibition of inducible vascular cell adhesion molecule-1 (VCAM-1) expr... 12639572
ADMET IC50 = 7910.0 nM 5.1 Cytotoxicity against Swiss mouse NIH/3T3 cells after 48 hrs by MTT assay 25282649
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of Escherichia coli MurA using UNAG and PEP as substrate preincubated... 30321804
Unchecked IC50 = 34000.0 nM 4.47 Inhibition of Staphylococcus aureus MurA expressed in Escherichia coli using UNA... 30321804

Literature References

PubMed DOI Target Context # Activities
30321804 10.1016/j.ejmech.2018.10.010 Unchecked 6
30321804 10.1016/j.ejmech.2018.10.010 Cathepsin B 2
34516107 10.1021/acs.jmedchem.1c00386 Sortase A 2
12639572 10.1016/s0960-894x(02)01033-8 Unchecked 1
19269184 10.1016/j.bmc.2009.02.008 Sortase A 1
25282649 10.1016/j.bmc.2014.09.011 Sortase A 1
25282649 10.1016/j.bmc.2014.09.011 Staphylococcus aureus 1
25282649 10.1016/j.bmc.2014.09.011 Staphylococcus epidermidis 1
25282649 10.1016/j.bmc.2014.09.011 Escherichia coli 1
25282649 10.1016/j.bmc.2014.09.011 ADMET 1
35245662 10.1016/j.bmcl.2022.128652 Unchecked 1
35131537 10.1016/j.ejmech.2022.114163 Microtubule-associated protein tau 1

Data from ChEMBL 36 via Core Engine