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Compound Detail

CHEMBL4289991

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O=C(Nc1cccc(Cl)c1)c1cc(Br)cc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289991
Phase Preclinical
Structure Type MOL
InChI Key NWALRZLSERJAHI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
5.12
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.76
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8Br2ClNO
MW 389.47
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.77

Activity Summary

EC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 EC50 4.92 4.885 12000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus EC50 = 12000.0 nM 4.92 Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... 30392371
Staphylococcus aureus EC50 = 14000.0 nM 4.85 Antibacterial activity against Staphylococcus aureus ATCC 25923 after 6 to 8 hrs... 30392371

Literature References

PubMed DOI Target Context # Activities
30392371 10.1021/acs.jmedchem.8b01293 GroEL/GroES 2
30392371 10.1021/acs.jmedchem.8b01293 Unchecked 2
30392371 10.1021/acs.jmedchem.8b01293 Staphylococcus aureus 2
30392371 10.1021/acs.jmedchem.8b01293 Thiosulfate sulfurtransferase 1
30392371 10.1021/acs.jmedchem.8b01293 Enterococcus faecium 1
30392371 10.1021/acs.jmedchem.8b01293 Klebsiella pneumoniae 1
30392371 10.1021/acs.jmedchem.8b01293 Acinetobacter baumannii 1
30392371 10.1021/acs.jmedchem.8b01293 Pseudomonas aeruginosa 1
30392371 10.1021/acs.jmedchem.8b01293 Enterobacter cloacae 1
30392371 10.1021/acs.jmedchem.8b01293 HSP60/HSP10 1
30392371 10.1021/acs.jmedchem.8b01293 HEK293 1

Data from ChEMBL 36 via Core Engine