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Compound Detail

CHEMBL1523279

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CCCCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1523279
Phase Preclinical
Structure Type MOL
InChI Key ZHGKQUXXASLVQQ-UHFFFAOYSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
4.71
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H18O3
MW 294.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.35

Activity Summary

IC50 14 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.27 6.27 540.0 1
Staphylococcus aureus
CHEMBL352
 IC50 6.26 6.26 544.0 1
Eyes absent homolog 3
CHEMBL4296244
 IC50 5.0 5.0 10100.0 3
Eyes absent homolog 3
CHEMBL4296245
 IC50 5.0 4.856 10100.0 5
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.15 4.15 71400.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 540.0 nM 6.27 Inhibition of Staphylococcus aureus AgrC1 23294220
Staphylococcus aureus IC50 = 544.0 nM 6.26 PUBCHEM_BIOASSAY: Inhibitors of Bacterial Quorum Sensing Structure Activity Rela... -
Eyes absent homolog 3 IC50 = 10100.0 nM 5.0 Inhibition of mouse Eya3 catalytic domain (223 to 510 residues) by p-nitrophenyl... -
Eyes absent homolog 3 IC50 = 10100.0 nM 5.0 Inhibition of mouse Eya3 catalytic domain (223 to 510 residues) using para-nitro... -
Eyes absent homolog 3 IC50 = 10100.0 nM 5.0 Inhibitory Assay: An inhibitory assay was conducted using the previously describ... -
Eyes absent homolog 3 IC50 = 10100.0 nM 5.0 Inhibition Assay: The compounds were then tested using full-length human recombi... -
Eyes absent homolog 3 IC50 = 15200.0 nM 4.82 Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins b... -
Eyes absent homolog 3 IC50 = 15200.0 nM 4.82 Inhibition of poly-histidine and GST-tagged full length human Eya3 isoform 2 (12... -
Eyes absent homolog 3 IC50 = 15200.0 nM 4.82 Inhibitory Assay: An inhibitory assay was conducted using the previously describ... -
Eyes absent homolog 3 IC50 = 15200.0 nM 4.82 Inhibition Assay: The compounds were then tested using full-length human recombi... -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 71400.0 nM 4.15 Inhibition of PTP1B (unknown origin) by p-nitrophenylphosphate assay -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 71400.0 nM 4.15 Inhibition of PTP1B (unknown origin) using para-nitrophenol phosphate substrate ... -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 71400.0 nM 4.15 Inhibitory Assay: An inhibitory assay was conducted using the previously describ... -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 71400.0 nM 4.15 Inhibition Assay: The compounds were then tested using full-length human recombi... -

Literature References

PubMed DOI Target Context # Activities
23294220 10.1021/jm3014635 Unchecked 1

Data from ChEMBL 36 via Core Engine