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Compound Detail

CHEMBL4279382

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CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2C3CCC2CN(C)C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279382
Phase Preclinical
Structure Type MOL
InChI Key XRACSVMFYBESAS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

568.6
MW (Da)
5.26
ALogP
8
HBA
2
HBD
99.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27F3N8OS
MW 568.63
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.35

Activity Summary

IC50 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase subunit B
CHEMBL1826
 IC50 8.15 8.15 7.0 1
DNA topoisomerase 4 subunit B
CHEMBL3329081
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase subunit B IC50 = 7.0 nM 8.15 Inhibition of Escherichia coli GyrB (1 to 220 residues) expressed in Escherichia... 30125722
DNA topoisomerase 4 subunit B IC50 = 14.0 nM 7.85 Inhibition of Escherichia coli ParE 30125722

Literature References

PubMed DOI Target Context # Activities
30125722 10.1016/j.ejmech.2018.08.025 Pseudomonas aeruginosa 22
30125722 10.1016/j.ejmech.2018.08.025 Acinetobacter baumannii 21
30125722 10.1016/j.ejmech.2018.08.025 Staphylococcus aureus 4
30125722 10.1016/j.ejmech.2018.08.025 Escherichia coli 2
30125722 10.1016/j.ejmech.2018.08.025 No relevant target 2
30125722 10.1016/j.ejmech.2018.08.025 DNA topoisomerase 4 subunit B 1
30125722 10.1016/j.ejmech.2018.08.025 DNA gyrase subunit B 1
30125722 10.1016/j.ejmech.2018.08.025 Haemophilus influenzae 1
30125722 10.1016/j.ejmech.2018.08.025 Enterobacter cloacae 1
30125722 10.1016/j.ejmech.2018.08.025 Klebsiella pneumoniae 1
30125722 10.1016/j.ejmech.2018.08.025 Streptococcus pyogenes 1
30125722 10.1016/j.ejmech.2018.08.025 Streptococcus pneumoniae 1
30125722 10.1016/j.ejmech.2018.08.025 Enterococcus faecalis 1
30125722 10.1016/j.ejmech.2018.08.025 Candida albicans 1
30125722 10.1016/j.ejmech.2018.08.025 ADMET 1
30125722 10.1016/j.ejmech.2018.08.025 A549 1

Data from ChEMBL 36 via Core Engine