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Compound Detail

CHEMBL5408093

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c1ccc2c(c1)N=C(NCCCN1CCCC1)c1ccccc1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408093
Phase Preclinical
Structure Type MOL
InChI Key YTQZARYTRRKOBI-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.90
ALogP
4
HBA
2
HBD
39.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N4
MW 320.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.89

Activity Summary

EC50 13 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Salmonella typhimurium
CHEMBL351
 EC50 6.42 5.9664 380.0 11
Listeria monocytogenes
CHEMBL614974
 EC50 6.22 6.22 600.0 1
Yersinia enterocolitica
CHEMBL614398
 EC50 6.03 6.03 930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Salmonella typhimurium EC50 = 380.0 nM 6.42 Antibacterial activity against Salmonella typhimurium ATCC14028 infected in mous... 38283231
Salmonella typhimurium EC50 = 400.0 nM 6.4 Antibacterial activity against Salmonella typhimurium ATCC14028 infected in mous... 38283231
Salmonella typhimurium EC50 = 420.0 nM 6.38 Antibacterial activity against Salmonella typhimurium ATCC14028 infected in mous... 38283231
Salmonella typhimurium EC50 = 520.0 nM 6.28 Antibacterial activity against Salmonella typhimurium ATCC14028 infected in macr... 38283231
Salmonella typhimurium EC50 = 550.0 nM 6.26 Antibacterial activity against Salmonella typhimurium Ty2 infected in mouse RAW2... 38283231
Listeria monocytogenes EC50 = 600.0 nM 6.22 Antibacterial activity against Listeria monocytogenes infected in mouse RAW264.7... 38283231
Yersinia enterocolitica EC50 = 930.0 nM 6.03 Antibacterial activity against Yersinia enterocolitica infected in mouse RAW264.... 38283231
Salmonella typhimurium EC50 = 1020.0 nM 5.99 Antibacterial activity against Salmonella typhimurium ATCC14028 infected in mono... 38283231
Salmonella typhimurium EC50 = 1270.0 nM 5.9 Antibacterial activity against ciprofloxacin-resistant Salmonella typhimurium CG... 38283231
Salmonella typhimurium EC50 = 2280.0 nM 5.64 Antibacterial activity against ACSSuT-resistant Salmonella typhimurium NL10 infe... 38283231
Salmonella typhimurium EC50 = 2490.0 nM 5.6 Antibacterial activity against Salmonella typhimurium ATCC14028 infected in huma... 38283231
Salmonella typhimurium EC50 = 2850.0 nM 5.54 Antibacterial activity against Salmonella typhimurium ATCC14028 infected in huma... 38283231
Salmonella typhimurium EC50 = 5970.0 nM 5.22 Antibacterial activity against Salmonella typhimurium ATCC14028 infected in huma... 38283231

Literature References

PubMed DOI Target Context # Activities
38283231 10.1039/d3md00418j Salmonella typhimurium 12
38283231 10.1039/d3md00418j RAW264.7 3
38283231 10.1039/d3md00418j THP-1 2
38283231 10.1039/d3md00418j ADMET 1
38283231 10.1039/d3md00418j D(2) dopamine receptor 1
38283231 10.1039/d3md00418j HT-29 1
38283231 10.1039/d3md00418j HCT-116 1
38283231 10.1039/d3md00418j Unchecked 1
38283231 10.1039/d3md00418j J774.1 1
38283231 10.1039/d3md00418j Listeria monocytogenes 1
38283231 10.1039/d3md00418j Yersinia enterocolitica 1

Data from ChEMBL 36 via Core Engine