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Compound Detail

CHEMBL593093

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O=C1/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)SC(=S)N1c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL593093
Phase Preclinical
Structure Type MOL
InChI Key VZGQVPZIMGNTHX-ACAGNQJTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

471.7
MW (Da)
5.12
ALogP
6
HBA
1
HBD
83.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H8BrClN2O4S2
MW 471.74
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.17

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 17000.0 nM 4.77 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 1

Data from ChEMBL 36 via Core Engine