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Compound Detail

CHEMBL1649773

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

Basic Information

ChEMBL ID CHEMBL1649773
Phase Preclinical
Structure Type MOL
InChI Key GSAJNSOGHXPZOR-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

238.1
MW (Da)
2.42
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.80
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 C9H8BrN3
MW 238.09
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -0.57

Activity Summary

IC50 8 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.5 5.0967 3200.0 3
Escherichia coli
CHEMBL354
 IC50 5.06 5.06 8800.0 1
Salmonella typhimurium
CHEMBL351
 IC50 4.32 4.3 47900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudomonas aeruginosa IC50 = 3200.0 nM 5.5 Antibiofilm activity in Pseudomonas aeruginosa assessed as inhibition of biofilm... 21174477
Pseudomonas aeruginosa IC50 = 3200.0 nM 5.5 Antimicrobial activity against Pseudomonas aeruginosa PA14 assessed as inhibitio... 21550812
Escherichia coli IC50 = 8800.0 nM 5.06 Antibiofilm activity against Escherichia coli TG1 after 24 hrs by crystal violet... 29449125
Salmonella typhimurium IC50 = 47900.0 nM 4.32 Antibiofilm activity in Salmonella Typhimurium ATCC 14028 assessed as inhibition... 21174477
Salmonella typhimurium IC50 = 47900.0 nM 4.32 Antimicrobial activity against Salmonella Typhimurium ATCC 14028 assessed as inh... 21550812
Pseudomonas aeruginosa IC50 = 51300.0 nM 4.29 Antibiofilm activity in Pseudomonas aeruginosa assessed as inhibition of biofilm... 21174477
Salmonella typhimurium IC50 = 54300.0 nM 4.26 Antibiofilm activity in Salmonella Typhimurium ATCC 14028 assessed as inhibition... 21174477

Literature References

PubMed DOI Target Context # Activities
21174477 10.1021/jm1011148 Salmonella typhimurium 9
21174477 10.1021/jm1011148 Pseudomonas aeruginosa 8
21550812 10.1016/j.bmc.2011.04.026 Pseudomonas aeruginosa 8
21550812 10.1016/j.bmc.2011.04.026 Salmonella typhimurium 7
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