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Compound Detail

CHEMBL484662

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O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484662
Phase Preclinical
Structure Type MOL
InChI Key OKRNDQLCMXUCGG-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

254.2
MW (Da)
2.87
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H10O4
MW 254.24
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 1.09

Activity Summary

IC50 4 meas. best 6.07
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.07 6.07 851.1 2
Neutrophil
CHEMBL613710
 IC50 4.75 4.46 18000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 851.14 nM 6.07 Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 ce... 23611768
Androgen receptor IC50 = 860.0 nM 6.07 Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 ce... 23611768
Neutrophil IC50 = 18000.0 nM 4.75 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Neutrophil IC50 = 67800.0 nM 4.17 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908

Literature References

PubMed DOI Target Context # Activities
24368208 10.1016/j.ejmech.2013.11.030 Seed linoleate 13S-lipoxygenase-1 6
23871908 10.1016/j.ejmech.2013.06.019 Neutrophil 4
19807106 10.1021/jm900964r Peroxisome proliferator-activated receptor gamma 2
19807106 10.1021/jm900964r Peroxisome proliferator-activated receptor alpha 2
20097567 10.1016/j.bmc.2009.12.062 Unchecked 2
23265844 10.1016/j.bmc.2012.11.040 Peroxisome proliferator-activated receptor delta 2
23611768 10.1016/j.bmc.2013.03.060 Androgen receptor 2
1800636 10.1021/np50077a018 Unchecked 1
1479375 10.1021/np50089a001 Tyrosine-protein kinase Lck 1
20097567 10.1016/j.bmc.2009.12.062 Sialidase-2 1
23871908 10.1016/j.ejmech.2013.06.019 ADMET 1
24368208 10.1016/j.ejmech.2013.11.030 Polyunsaturated fatty acid 5-lipoxygenase 1
30624931 10.1021/acs.jmedchem.8b01593 Inositol hexakisphosphate kinase 2 1
30624931 10.1021/acs.jmedchem.8b01593 Inositol polyphosphate multikinase 1
32364726 10.1021/acs.jnatprod.0c00014 Fructose-1,6-bisphosphatase 1 1

Data from ChEMBL 36 via Core Engine