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Compound Detail

CHEMBL147552

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O=c1cc(-c2cccc(O)c2)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147552
Phase Preclinical
Structure Type MOL
InChI Key ISZWRZGKEWQACU-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

238.2
MW (Da)
3.17
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.71
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 C15H10O3
MW 238.24
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 0.62

Activity Summary

IC50 8 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.51 6.505 310.0 2
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.51 6.505 310.0 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.62 5.615 2400.0 2
Neutrophil
CHEMBL613710
 IC50 4.62 4.475 24000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 310.0 nM 6.51 Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residu... 23574272
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 310.0 nM 6.51 Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid r... 23574272
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 316.23 nM 6.5 Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residu... 23574272
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 316.23 nM 6.5 Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid r... 23574272
Poly [ADP-ribose] polymerase 1 IC50 = 2400.0 nM 5.62 Inhibition of human recombinant ARTD1 by fluorescence assay 23574272
Poly [ADP-ribose] polymerase 1 IC50 = 2454.71 nM 5.61 Inhibition of human recombinant ARTD1 by fluorescence assay 23574272
Neutrophil IC50 = 24000.0 nM 4.62 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Neutrophil IC50 = 47000.0 nM 4.33 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 4
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase 1 2
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase tankyrase-2 2
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase tankyrase-1 2
28408221 10.1016/j.bmcl.2017.03.057 RAW264.7 2
8523407 10.1021/jm00025a011 Rattus norvegicus 1
469554 10.1021/np50001a002 KB 1
469554 10.1021/np50001a002 L1210 1
21073191 10.1021/jm101206p BDNF/NT-3 growth factors receptor 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
32364726 10.1021/acs.jnatprod.0c00014 Fructose-1,6-bisphosphatase 1 1

Data from ChEMBL 36 via Core Engine