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Compound Detail

CHEMBL253786

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O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253786
Phase Preclinical
Structure Type MOL
InChI Key DYARIVMCYYQNNQ-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
19
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 0.83

Activity Summary

IC50 9 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.55 6.545 280.0 2
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.21 6.205 620.0 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.02 5.02 9500.0 2
Neutrophil
CHEMBL613710
 IC50 4.46 4.33 34800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 280.0 nM 6.55 Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid r... 23574272
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 288.4 nM 6.54 Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid r... 23574272
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 620.0 nM 6.21 Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residu... 23574272
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 630.96 nM 6.2 Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residu... 23574272
Poly [ADP-ribose] polymerase 1 IC50 = 9549.93 nM 5.02 Inhibition of human recombinant ARTD1 by fluorescence assay 23574272
Poly [ADP-ribose] polymerase 1 IC50 = 9500.0 nM 5.02 Inhibition of human recombinant ARTD1 by fluorescence assay 23574272
Neutrophil IC50 = 34800.0 nM 4.46 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Neutrophil IC50 = 37400.0 nM 4.43 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Neutrophil IC50 = 79600.0 nM 4.1 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908

Literature References

PubMed DOI Target Context # Activities
23871908 10.1016/j.ejmech.2013.06.019 Neutrophil 3
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase tankyrase-1 2
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase tankyrase-2 2
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase 1 2
19807106 10.1021/jm900964r Peroxisome proliferator-activated receptor gamma 2
19807106 10.1021/jm900964r Peroxisome proliferator-activated receptor alpha 2
21073191 10.1021/jm101206p BDNF/NT-3 growth factors receptor 2
23265844 10.1016/j.bmc.2012.11.040 Peroxisome proliferator-activated receptor delta 2
32364726 10.1021/acs.jnatprod.0c00014 Fructose-1,6-bisphosphatase 1 1
17637507 10.1016/j.bmc.2007.06.025 Serine/threonine-protein kinase pim-1 1
24368208 10.1016/j.ejmech.2013.11.030 Polyunsaturated fatty acid 5-lipoxygenase 1
23871908 10.1016/j.ejmech.2013.06.019 ADMET 1
1479375 10.1021/np50089a001 Tyrosine-protein kinase Lck 1
1812215 10.1021/np50078a027 Malme-3M 1
1812215 10.1021/np50078a027 SK-MEL 1
1812215 10.1021/np50078a027 HT-29 1
1812215 10.1021/np50078a027 MCF7 1
1812215 10.1021/np50078a027 A549 1
1800636 10.1021/np50077a018 Unchecked 1

Data from ChEMBL 36 via Core Engine