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Compound Detail

CHEMBL3272430

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CCN(CC)CCNc1nc(C(Cl)(Cl)Cl)nc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3272430
Phase Preclinical
Structure Type MOL
InChI Key IXKBDSOJWCWJJU-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

396.1
MW (Da)
4.86
ALogP
4
HBA
1
HBD
41.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18Cl4N4
MW 396.15
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.61

Activity Summary

IC50 7 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lacticaseibacillus casei
CHEMBL613075
 IC50 5.1 4.81 8000.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.5 4.48 32000.0 2
Escherichia coli
CHEMBL354
 IC50 4.3 4.3 50000.0 1
Enterococcus faecium
CHEMBL357
 IC50 4.17 4.145 67000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lacticaseibacillus casei IC50 = 8000.0 nM 5.1 Antibacterial activity against chlorguanide triazine-resistant Lactobacillus cas... 137981
Lacticaseibacillus casei IC50 = 30000.0 nM 4.52 Antibacterial activity against sensitive Lactobacillus casei ATCC 7469 assessed ... 137981
NON-PROTEIN TARGET IC50 = 32000.0 nM 4.5 Antibacterial activity against sensitive Pediococcus cerevisiae ATCC 808 assesse... 137981
NON-PROTEIN TARGET IC50 = 35000.0 nM 4.46 Antibacterial activity against chlorguanide triazine-resistant Pediococcus cerev... 137981
Escherichia coli IC50 = 50000.0 nM 4.3 Antibacterial activity against sensitive Escherichia coli ATCC 10536 assessed as... 137981
Enterococcus faecium IC50 = 67000.0 nM 4.17 Antibacterial activity against chlorguanide triazine-resistant Streptococcus fae... 137981
Enterococcus faecium IC50 = 76000.0 nM 4.12 Antibacterial activity against sensitive Streptococcus faecium ATCC 8043 assesse... 137981

Literature References

PubMed DOI Target Context # Activities
137981 10.1021/jm00212a010 Enterococcus faecium 4
137981 10.1021/jm00212a010 Lacticaseibacillus casei 4
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