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Compound Detail

CHEMBL1081640

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CCOC1OC(c2ccccc2)=Cc2nc3ccccc3cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1081640
Phase Preclinical
Structure Type MOL
InChI Key JOZBEONDEAVYJF-UHFFFAOYSA-N
11
Targets
15
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
4.80
ALogP
3
HBA
0
HBD
31.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17NO2
MW 303.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.25

Activity Summary

IC50 15 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pichia kudriavzevii
CHEMBL612841
 IC50 5.35 5.35 4500.0 1
Nakaseomyces nivariensis
CHEMBL614755
 IC50 4.8 4.8 16000.0 1
Staphylococcus aureus
CHEMBL352
 IC50 4.77 4.6825 17000.0 4
Nakaseomyces glabratus
CHEMBL612647
 IC50 4.75 4.75 18000.0 1
Escherichia coli
CHEMBL354
 IC50 4.7 4.635 20000.0 2
Candida albicans
CHEMBL366
 IC50 4.7 4.7 20000.0 1
Candida parapsilosis
CHEMBL612868
 IC50 4.7 4.7 20000.0 1
Pseudomonas aeruginosa
CHEMBL348
 IC50 4.66 4.66 22000.0 1
Enterococcus faecalis
CHEMBL362
 IC50 4.6 4.6 25000.0 1
Klebsiella pneumoniae
CHEMBL350
 IC50 4.25 4.25 56000.0 1
Klebsiella oxytoca
CHEMBL614441
 IC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pichia kudriavzevii IC50 = 4500.0 nM 5.35 Antifungal activity against Candida krusei ATCC 6258 after 48 hrs by broth micro... 20144871
Nakaseomyces nivariensis IC50 = 16000.0 nM 4.8 Antifungal activity against Candida nivariensis 5937-63 after 48 hrs by broth mi... 20144871
Staphylococcus aureus IC50 = 17000.0 nM 4.77 Antibacterial activity against epidemic methicillin-resistant Staphylococcus aur... 20144871
Nakaseomyces glabratus IC50 = 18000.0 nM 4.75 Antifungal activity against Candida glabrata ATCC 90030 after 48 hrs by broth mi... 20144871
Escherichia coli IC50 = 20000.0 nM 4.7 Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by broth... 20144871
Staphylococcus aureus IC50 = 20000.0 nM 4.7 Antibacterial activity against Staphylococcus aureus ATCC 25923 after 24 hrs by ... 20144871
Candida albicans IC50 = 20000.0 nM 4.7 Antifungal activity against Candida albicans ATCC 90028 after 48 hrs by broth mi... 20144871
Candida parapsilosis IC50 = 20000.0 nM 4.7 Antifungal activity against Candida parapsilosis ATCC 22019 after 48 hrs by brot... 20144871
Pseudomonas aeruginosa IC50 = 22000.0 nM 4.66 Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 after 24 hrs by... 20144871
Staphylococcus aureus IC50 = 23000.0 nM 4.64 Antibacterial activity against Staphylococcus aureus ATCC 29213 after 24 hrs by ... 20144871
Staphylococcus aureus IC50 = 24000.0 nM 4.62 Antibacterial activity against Staphylococcus aureus NRS 107 after 24 hrs by bro... 20144871
Enterococcus faecalis IC50 = 25000.0 nM 4.6 Antibacterial activity against Enterococcus faecalis ATCC 29212 after 24 hrs by ... 20144871
Escherichia coli IC50 = 27000.0 nM 4.57 Antibacterial activity against Escherichia coli ATCC 35218 after 24 hrs by broth... 20144871
Klebsiella pneumoniae IC50 = 56000.0 nM 4.25 Antibacterial activity against Klebsiella pneumoniae ATCC 700603 after 24 hrs by... 20144871
Klebsiella oxytoca IC50 = 63000.0 nM 4.2 Antibacterial activity against Klebsiella oxytoca ATCC 700324 after 24 hrs by br... 20144871

Literature References

PubMed DOI Target Context # Activities
20144871 10.1016/j.bmcl.2010.01.112 Staphylococcus aureus 4
20144871 10.1016/j.bmcl.2010.01.112 Escherichia coli 2
20144871 10.1016/j.bmcl.2010.01.112 HeLa 1
20144871 10.1016/j.bmcl.2010.01.112 Ishikawa 1
20144871 10.1016/j.bmcl.2010.01.112 SW1573 1
20144871 10.1016/j.bmcl.2010.01.112 T47D 1
20144871 10.1016/j.bmcl.2010.01.112 WiDr 1
20144871 10.1016/j.bmcl.2010.01.112 Enterococcus faecalis 1
20144871 10.1016/j.bmcl.2010.01.112 Klebsiella oxytoca 1
20144871 10.1016/j.bmcl.2010.01.112 Klebsiella pneumoniae 1
20144871 10.1016/j.bmcl.2010.01.112 Pseudomonas aeruginosa 1
20144871 10.1016/j.bmcl.2010.01.112 Candida albicans 1
20144871 10.1016/j.bmcl.2010.01.112 Nakaseomyces glabratus 1
20144871 10.1016/j.bmcl.2010.01.112 Pichia kudriavzevii 1
20144871 10.1016/j.bmcl.2010.01.112 Nakaseomyces nivariensis 1
20144871 10.1016/j.bmcl.2010.01.112 Candida parapsilosis 1

Data from ChEMBL 36 via Core Engine