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Compound Detail

CHEMBL530718

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CCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL530718
Phase Preclinical
Structure Type MOL
InChI Key KWALYTWHIXOPEE-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
1.43
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19N5
MW 245.33
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.44

Activity Summary

IC50 5 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterococcus faecium
CHEMBL357
 IC50 7.44 7.44 36.0 1
Lacticaseibacillus casei
CHEMBL613075
 IC50 4.56 4.56 27300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.37 4.37 42600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterococcus faecium IC50 = 36.0 nM 7.44 Antibacterial activity against sensitive Streptococcus faecium ATCC 8043 assesse... 137981
Lacticaseibacillus casei IC50 = 27300.0 nM 4.56 Antibacterial activity against sensitive Lactobacillus casei ATCC 7469 assessed ... 137981
NON-PROTEIN TARGET IC50 = 42600.0 nM 4.37 Antibacterial activity against sensitive Pediococcus cerevisiae ATCC 808 assesse... 137981

Literature References

PubMed DOI Target Context # Activities
137981 10.1021/jm00212a010 Lacticaseibacillus casei 5
137981 10.1021/jm00212a010 Enterococcus faecium 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