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Compound Detail

CHEMBL4878358

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O=C(O)C(=O)N[C@H]1CCC2N=C(NC(=O)c3cc(Br)c(Br)[nH]3)SC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4878358
Phase Preclinical
Structure Type MOL
InChI Key YOWGIUHBKGWPSF-OGOFNEAQSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

494.2
MW (Da)
1.86
ALogP
5
HBA
4
HBD
123.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14Br2N4O4S
MW 494.17
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.13

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of LsrK expressed in Escherichia coli JW5503 harboring plasmid pET-Pl... 33152241

Literature References

PubMed DOI Target Context # Activities
33152241 10.1021/acs.jmedchem.0c01282 Unchecked 2

Data from ChEMBL 36 via Core Engine