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Compound Detail

CHEMBL1877296

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Nc1nc(N)c2cc(Sc3ccc(Cl)cc3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1877296
Phase Preclinical
Structure Type MOL
InChI Key OFGRXGJDGPQWBD-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

302.8
MW (Da)
3.60
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.76
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 C14H11ClN4S
MW 302.79
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.19

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterococcus faecium
CHEMBL357
 IC50 9.0 7.875 1.0 2
Lacticaseibacillus casei
CHEMBL613075
 IC50 8.0 7.775 10.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.55 6.975 28.0 2
Escherichia coli
CHEMBL354
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterococcus faecium IC50 = 1.0 nM 9.0 Antibacterial activity against sensitive Streptococcus faecium ATCC 8043 assesse... 137981
Lacticaseibacillus casei IC50 = 10.0 nM 8.0 Antibacterial activity against chlorguanide triazine-resistant Lactobacillus cas... 137981
Lacticaseibacillus casei IC50 = 28.0 nM 7.55 Antibacterial activity against sensitive Lactobacillus casei ATCC 7469 assessed ... 137981
NON-PROTEIN TARGET IC50 = 28.0 nM 7.55 Antibacterial activity against sensitive Pediococcus cerevisiae ATCC 808 assesse... 137981
Enterococcus faecium IC50 = 180.0 nM 6.75 Antibacterial activity against chlorguanide triazine-resistant Streptococcus fae... 137981
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Antibacterial activity against chlorguanide triazine-resistant Pediococcus cerev... 137981
Escherichia coli IC50 = 400.0 nM 6.4 Antibacterial activity against sensitive Escherichia coli ATCC 10536 assessed as... 137981

Literature References

PubMed DOI Target Context # Activities
102792 10.1021/jm00208a010 Plasmodium berghei 16
102792 10.1021/jm00208a010 Plasmodium gallinaceum 9
117107 10.1021/jm00196a019 Plasmodium gallinaceum 8
137981 10.1021/jm00212a010 Enterococcus faecium 5
137981 10.1021/jm00212a010 Lacticaseibacillus casei 5
137981 10.1021/jm00212a010 NON-PROTEIN TARGET 4
102792 10.1021/jm00208a010 Plasmodium falciparum 4
117107 10.1021/jm00196a019 Plasmodium falciparum 2
102792 10.1021/jm00208a010 Staphylococcus aureus 2
137981 10.1021/jm00212a010 Plasmodium berghei 2
137981 10.1021/jm00212a010 Escherichia coli 2
102792 10.1021/jm00208a010 Enterococcus faecalis 1
137981 10.1021/jm00212a010 Unchecked 1
102792 10.1021/jm00208a010 Pseudomonas aeruginosa 1
102792 10.1021/jm00208a010 Escherichia coli 1
102792 10.1021/jm00208a010 Shigella sonnei 1
102792 10.1021/jm00208a010 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine