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Compound Detail

CHEMBL4758336

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CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(CCO)C3CCCCC3)c(=O)[nH]c12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758336
Phase Preclinical
Structure Type MOL
InChI Key NMFDMALDUNWPKI-UHFFFAOYSA-N
Parent Compound CHEMBL4802989
Active Moiety CHEMBL4802989
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
3.79
ALogP
6
HBA
5
HBD
134.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32ClFN4O5
MW 547.03
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.34

Activity Summary

IC50 2 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase
CHEMBL2094139
 IC50 9.54 9.54 0.3 1
Unchecked
CHEMBL612545
 IC50 7.63 7.63 23.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase IC50 = 0.29 nM 9.54 Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity inc... 33032189
Unchecked IC50 = 23.4 nM 7.63 Inhibition of Escherichia coli topoisomerase IV by measuring relaxation activity... 33032189

Literature References

PubMed DOI Target Context # Activities
33032189 10.1016/j.bmc.2020.115776 Staphylococcus aureus 3
33032189 10.1016/j.bmc.2020.115776 Unchecked 2
33032189 10.1016/j.bmc.2020.115776 Escherichia coli 2
33032189 10.1016/j.bmc.2020.115776 Enterococcus faecium 2
33032189 10.1016/j.bmc.2020.115776 Enterococcus faecalis 2
33032189 10.1016/j.bmc.2020.115776 HepG2 2
33032189 10.1016/j.bmc.2020.115776 DNA topoisomerase 2-alpha 1
33032189 10.1016/j.bmc.2020.115776 Fusobacterium nucleatum 1
33032189 10.1016/j.bmc.2020.115776 Porphyromonas gingivalis 1
33032189 10.1016/j.bmc.2020.115776 Prevotella melaninogenica 1
33032189 10.1016/j.bmc.2020.115776 Bacteroides fragilis 1
33032189 10.1016/j.bmc.2020.115776 Peptostreptococcus anaerobius 1
33032189 10.1016/j.bmc.2020.115776 Clostridioides difficile 1
33032189 10.1016/j.bmc.2020.115776 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33032189 10.1016/j.bmc.2020.115776 Haemophilus influenzae 1
33032189 10.1016/j.bmc.2020.115776 Streptococcus pneumoniae 1
33032189 10.1016/j.bmc.2020.115776 DNA gyrase 1

Data from ChEMBL 36 via Core Engine