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Compound Detail

CHEMBL608382

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CCSc1c(S)cnn(-c2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL608382
Phase Preclinical
Structure Type MOL
InChI Key YZPQICXIDREQHD-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

264.4
MW (Da)
2.63
ALogP
5
HBA
1
HBD
34.9
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 C12H12N2OS2
MW 264.38
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.82

Activity Summary

Ki 2 meas. best 6.52
IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.52 6.185 300.0 2
Sortase A
CHEMBL5362
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 300.0 nM 6.52 Inhibition of Bacillus anthracis sortase A by FRET-based enzyme kinetics assay 19781950
Unchecked Ki = 1400.0 nM 5.85 Inhibition of Staphylococcus aureus sortase A deltaN59 mutant assessed as Dap(Dn... 19781950
Sortase A IC50 = 3000.0 nM 5.52 Inhibition of recombinant Staphylococcus aureus wild type truncated C-terminal H... 31420255

Literature References

PubMed DOI Target Context # Activities
19781950 10.1016/j.bmc.2009.08.067 Unchecked 2
19781950 10.1016/j.bmc.2009.08.067 Staphylococcus aureus 1
31420255 10.1016/j.bmc.2019.115043 Sortase A 1

Data from ChEMBL 36 via Core Engine