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Compound Detail

CHEMBL3343844

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O=C(O)CCn1sc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343844
Phase Preclinical
Structure Type MOL
InChI Key SXQUSVVYDTZILU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

223.2
MW (Da)
1.54
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.86
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 C10H9NO3S
MW 223.25
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.85

Activity Summary

IC50 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortase A
CHEMBL5362
 IC50 4.89 4.89 12780.0 1
ADMET
CHEMBL612558
 IC50 4.66 4.66 21820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortase A IC50 = 12780.0 nM 4.89 Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as su... 25282649
ADMET IC50 = 21820.0 nM 4.66 Cytotoxicity against Swiss mouse NIH/3T3 cells after 48 hrs by MTT assay 25282649

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine