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Compound Detail

CHEMBL3272426

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Nc1nc(N)c2c(ccc3cc(Br)ccc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3272426
Phase Preclinical
Structure Type MOL
InChI Key HUHLNLWASRUHTG-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

289.1
MW (Da)
2.71
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9BrN4
MW 289.14
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.62

Activity Summary

IC50 7 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterococcus faecium
CHEMBL357
 IC50 8.22 7.19 6.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.4 6.96 40.0 2
Lacticaseibacillus casei
CHEMBL613075
 IC50 7.22 6.61 60.0 2
Escherichia coli
CHEMBL354
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterococcus faecium IC50 = 6.0 nM 8.22 Antibacterial activity against sensitive Streptococcus faecium ATCC 8043 assesse... 137981
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Antibacterial activity against sensitive Pediococcus cerevisiae ATCC 808 assesse... 137981
Lacticaseibacillus casei IC50 = 60.0 nM 7.22 Antibacterial activity against chlorguanide triazine-resistant Lactobacillus cas... 137981
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Antibacterial activity against chlorguanide triazine-resistant Pediococcus cerev... 137981
Enterococcus faecium IC50 = 700.0 nM 6.16 Antibacterial activity against chlorguanide triazine-resistant Streptococcus fae... 137981
Lacticaseibacillus casei IC50 = 1000.0 nM 6.0 Antibacterial activity against sensitive Lactobacillus casei ATCC 7469 assessed ... 137981
Escherichia coli IC50 = 4800.0 nM 5.32 Antibacterial activity against sensitive Escherichia coli ATCC 10536 assessed as... 137981

Literature References

PubMed DOI Target Context # Activities
137981 10.1021/jm00212a010 Enterococcus faecium 5
137981 10.1021/jm00212a010 Lacticaseibacillus casei 5
137981 10.1021/jm00212a010 NON-PROTEIN TARGET 3
137981 10.1021/jm00212a010 Escherichia coli 2
137981 10.1021/jm00212a010 Plasmodium berghei 2
137981 10.1021/jm00212a010 Unchecked 1

Data from ChEMBL 36 via Core Engine