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Compound Detail

CHEMBL513285

STEMOFURAN J
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COc1cc(-c2cc3c(O)cccc3o2)c(C)c(OC)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513285
Name STEMOFURAN J
Phase Preclinical
Structure Type MOL
InChI Key TZBKBAHAEDHKJP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
4.44
ALogP
4
HBA
1
HBD
51.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H18O4
MW 298.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.98

Activity Summary

IC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.58 4.58 26300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 26300.0 nM 4.58 Ex vivo inhibition of leukotriene formation in calcium ionophore activated human... 15679323

Literature References

PubMed DOI Target Context # Activities
12088422 10.1021/np0105073 Fusarium avenaceum 3
12088422 10.1021/np0105073 Pyricularia grisea 3
12088422 10.1021/np0105073 Botrytis cinerea 3
12088422 10.1021/np0105073 Cladosporium herbarum 3
12088422 10.1021/np0105073 Alternaria citri 3
21049906 10.1021/np100474y Staphylococcus aureus 2
21126060 10.1021/np100668s Staphylococcus aureus 2
21126060 10.1021/np100668s Cryptococcus neoformans 1
21126060 10.1021/np100668s Candida albicans 1
21126060 10.1021/np100668s Streptococcus pyogenes 1
21126060 10.1021/np100668s Klebsiella pneumoniae 1
21126060 10.1021/np100668s Escherichia coli 1
21049906 10.1021/np100474y Cryptococcus neoformans 1
21049906 10.1021/np100474y Candida albicans 1
21049906 10.1021/np100474y Streptococcus pyogenes 1
21049906 10.1021/np100474y Klebsiella pneumoniae 1
21049906 10.1021/np100474y Escherichia coli 1
15679323 10.1021/np0497043 Unchecked 1

Data from ChEMBL 36 via Core Engine