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Compound Detail

CHEMBL3249753

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Nc1nc(N)c2cc(SCc3ccc(Cl)cc3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3249753
Phase Preclinical
Structure Type MOL
InChI Key XEESTJDJEBGYQH-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

316.8
MW (Da)
3.74
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13ClN4S
MW 316.82
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.42

Activity Summary

IC50 7 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterococcus faecium
CHEMBL357
 IC50 7.4 6.7 40.0 2
Lacticaseibacillus casei
CHEMBL613075
 IC50 7.4 7.05 40.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.3 6.575 50.0 2
Escherichia coli
CHEMBL354
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lacticaseibacillus casei IC50 = 40.0 nM 7.4 Antibacterial activity against chlorguanide triazine-resistant Lactobacillus cas... 137981
Enterococcus faecium IC50 = 40.0 nM 7.4 Antibacterial activity against sensitive Streptococcus faecium ATCC 8043 assesse... 137981
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Antibacterial activity against sensitive Pediococcus cerevisiae ATCC 808 assesse... 137981
Lacticaseibacillus casei IC50 = 200.0 nM 6.7 Antibacterial activity against sensitive Lactobacillus casei ATCC 7469 assessed ... 137981
Enterococcus faecium IC50 = 1000.0 nM 6.0 Antibacterial activity against chlorguanide triazine-resistant Streptococcus fae... 137981
NON-PROTEIN TARGET IC50 = 1400.0 nM 5.85 Antibacterial activity against chlorguanide triazine-resistant Pediococcus cerev... 137981
Escherichia coli IC50 = 29000.0 nM 4.54 Antibacterial activity against sensitive Escherichia coli ATCC 10536 assessed as... 137981

Literature References

PubMed DOI Target Context # Activities
97382 10.1021/jm00205a009 Plasmodium berghei 6
137981 10.1021/jm00212a010 Enterococcus faecium 5
137981 10.1021/jm00212a010 Lacticaseibacillus casei 5
137981 10.1021/jm00212a010 NON-PROTEIN TARGET 4
97382 10.1021/jm00205a009 Staphylococcus aureus 2
137981 10.1021/jm00212a010 Escherichia coli 2
137981 10.1021/jm00212a010 Plasmodium berghei 2
97382 10.1021/jm00205a009 Enterococcus faecalis 1
97382 10.1021/jm00205a009 Pseudomonas aeruginosa 1
97382 10.1021/jm00205a009 Escherichia coli 1
97382 10.1021/jm00205a009 Shigella sonnei 1
137981 10.1021/jm00212a010 Unchecked 1

Data from ChEMBL 36 via Core Engine