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Compound Detail

CHEMBL608987

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CCOc1cnn(-c2cccc(C)c2)c(=O)c1S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL608987
Phase Preclinical
Structure Type MOL
InChI Key ONAPECSAAZRUTA-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
2.23
ALogP
5
HBA
1
HBD
44.1
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 C13H14N2O2S
MW 262.33
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.91

Activity Summary

IC50 1 meas. best 5.51
Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 400.0 nM 6.4 Inhibition of Bacillus anthracis sortase A by FRET-based enzyme kinetics assay 19781950
Unchecked IC50 = 3100.0 nM 5.51 Inhibition of Staphylococcus aureus sortase A deltaN59 mutant assessed as Dap(Dn... 19781950

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

Data from ChEMBL 36 via Core Engine