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Compound Detail

CHEMBL1081475

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COC1OC(c2ccccc2)=Cc2nc3ccccc3cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1081475
Phase Preclinical
Structure Type MOL
InChI Key UWSPHANAEOKRRQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
4.41
ALogP
3
HBA
0
HBD
31.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15NO2
MW 289.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.50

Activity Summary

IC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 29000.0 nM 4.54 Antibacterial activity against Staphylococcus aureus ATCC 29213 after 24 hrs by ... 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