Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL407492

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)CCC(=O)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL407492
Phase Preclinical
Structure Type MOL
InChI Key JNMZUWJMJSKMON-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

183.3
MW (Da)
1.88
ALogP
3
HBA
0
HBD
20.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H13NOS
MW 183.28
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -1.90

Activity Summary

IC50 7 meas. best 5.32
Ki 1 meas. best 4.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.32 4.852 4800.0 5
Sortase A
CHEMBL5362
 IC50 4.33 4.33 47000.0 2
Sortase A
CHEMBL5362
 Ki 4.03 4.03 93200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4800.0 nM 5.32 Inhibition of Bacillus anthracis sortase A 17545669
Unchecked IC50 = 4800.0 nM 5.32 Inhibition of Bacillus anthracis SrtA 26280844
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of Bacillus anthracis sortase C 17545669
Unchecked IC50 = 34000.0 nM 4.47 Inhibition of Bacillus anthracis sortase B 17545669
Sortase A IC50 = 47000.0 nM 4.33 Inhibition of Staphylococcus aureus sortase A 17545669
Unchecked IC50 = 47000.0 nM 4.33 Inhibition of Staphylococcus aureus SrtA after 2 hrs 26280844
Sortase A IC50 = 47000.0 nM 4.33 Inhibition of Staphylococcus aureus SrtA expressed in Escherichia coli BL21 (DE3... 34516107
Sortase A Ki = 93200.0 nM 4.03 Inhibition of Staphylococcus aureus sortase A 17545669

Literature References

PubMed DOI Target Context # Activities
17545669 10.1074/jbc.m701857200 Sortase A 7
17545669 10.1074/jbc.m701857200 Unchecked 4
26280844 10.1021/acs.jmedchem.5b00779 Unchecked 2
17545669 10.1074/jbc.m701857200 Papain 1
34516107 10.1021/acs.jmedchem.1c00386 Sortase A 1

Data from ChEMBL 36 via Core Engine