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Compound Detail

CHEMBL1649772

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Nc1ncc(-c2ccc(Cl)cc2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1649772
Phase Preclinical
Structure Type MOL
InChI Key YAMJPTFYDZETMP-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

193.6
MW (Da)
2.31
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H8ClN3
MW 193.64
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -0.77

Activity Summary

IC50 8 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.46 5.15 3500.0 3
Salmonella typhimurium
CHEMBL351
 IC50 4.8 4.7067 16000.0 3
Escherichia coli
CHEMBL354
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudomonas aeruginosa IC50 = 3500.0 nM 5.46 Antibiofilm activity in Pseudomonas aeruginosa assessed as inhibition of biofilm... 21174477
Pseudomonas aeruginosa IC50 = 3500.0 nM 5.46 Antimicrobial activity against Pseudomonas aeruginosa PA14 assessed as inhibitio... 21550812
Salmonella typhimurium IC50 = 16000.0 nM 4.8 Antibiofilm activity in Salmonella Typhimurium ATCC 14028 assessed as inhibition... 21174477
Salmonella typhimurium IC50 = 16000.0 nM 4.8 Antimicrobial activity against Salmonella Typhimurium ATCC 14028 assessed as inh... 21550812
Escherichia coli IC50 = 18000.0 nM 4.75 Antibiofilm activity against Escherichia coli TG1 after 24 hrs by crystal violet... 29449125
Pseudomonas aeruginosa IC50 = 29300.0 nM 4.53 Antibiofilm activity in Pseudomonas aeruginosa assessed as inhibition of biofilm... 21174477
Salmonella typhimurium IC50 = 30100.0 nM 4.52 Antibiofilm activity in Salmonella Typhimurium ATCC 14028 assessed as inhibition... 21174477

Literature References

PubMed DOI Target Context # Activities
21550812 10.1016/j.bmc.2011.04.026 Pseudomonas aeruginosa 8
21550812 10.1016/j.bmc.2011.04.026 Salmonella typhimurium 7
21174477 10.1021/jm1011148 Salmonella typhimurium 5
21174477 10.1021/jm1011148 Pseudomonas aeruginosa 4
29449125 10.1016/j.bmc.2018.01.005 Escherichia coli 1
29449125 10.1016/j.bmc.2018.01.005 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine