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Compound Detail

CHEMBL301624

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O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301624
Phase Preclinical
Structure Type MOL
InChI Key PVFGJHYLIHMCQD-UHFFFAOYSA-N
11
Targets
17
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.2
MW (Da)
2.58
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.59
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 C15H10O5
MW 270.24
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 1.14

Activity Summary

IC50 17 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.2 6.195 630.0 2
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.06 6.06 870.0 2
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 5.7 5.7 2000.0 1
Neutrophil
CHEMBL613710
 IC50 5.43 5.1025 3700.0 4
Aldo-keto reductase family 1 member B1
CHEMBL3081
 IC50 5.19 5.19 6520.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.12 5.12 7500.0 2
Rattus norvegicus
CHEMBL376
 IC50 4.96 4.96 11000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.71 4.71 19300.0 1
Peritoneal macrophage
CHEMBL5314330
 IC50 4.58 4.58 26000.0 1
DNA polymerase eta
CHEMBL5542
 IC50 4.57 4.57 27000.0 1
CHO
CHEMBL613853
 IC50 4.31 4.31 49300.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.07 10'5/M Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 630.0 nM 6.2 Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid r... 23574272
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 645.65 nM 6.19 Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid r... 23574272
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 870.96 nM 6.06 Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residu... 23574272
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 870.0 nM 6.06 Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residu... 23574272
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2000.0 nM 5.7 Inhibition of 5-LOX-mediated LTB4 production in human neutrophils using arachido... 24368208
Neutrophil IC50 = 3700.0 nM 5.43 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Neutrophil IC50 = 5200.0 nM 5.28 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Aldo-keto reductase family 1 member B1 IC50 = 6520.0 nM 5.19 Inhibition of ALR2 (aldose reductase) of bovine lens 10354396
Poly [ADP-ribose] polymerase 1 IC50 = 7585.78 nM 5.12 Inhibition of human recombinant ARTD1 by fluorescence assay 23574272
Poly [ADP-ribose] polymerase 1 IC50 = 7500.0 nM 5.12 Inhibition of human recombinant ARTD1 by fluorescence assay 23574272
Rattus norvegicus IC50 = 11000.0 nM 4.96 Inhibitory effect on the oxidative degradation of membrane lipids (lipid peroxid... 11020290
Neutrophil IC50 = 13500.0 nM 4.87 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Neutrophil IC50 = 14700.0 nM 4.83 Inhibition of oxidative burst in PMA-stimulated human neutrophils assessed as in... 23871908
Plasmodium falciparum IC50 = 19300.0 nM 4.71 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 19572738
Peritoneal macrophage IC50 = 26000.0 nM 4.58 Inhibition of LPS-stimulated nitric oxide production in ddy mouse peritoneal mac... 27955927
DNA polymerase eta IC50 = 27000.0 nM 4.57 Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residue... 36621139
CHO IC50 = 49300.0 nM 4.31 Cytotoxicity against CHO cells by MTT assay 19572738

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
21493073 10.1016/j.bmc.2011.03.040 3T3-L1 4
23623675 10.1016/j.bmc.2013.02.055 Serum paraoxonase/arylesterase 1 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
21073191 10.1021/jm101206p BDNF/NT-3 growth factors receptor 1
36621139 10.1016/j.ejmech.2022.115044 DNA polymerase eta 1
- 10.1039/C0MD00241K Telomerase reverse transcriptase 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
10354396 10.1021/jm980441h Aldo-keto reductase family 1 member B1 1
20692831 10.1016/j.bmcl.2010.07.068 NON-PROTEIN TARGET 1
19572738 10.1021/np900144c Unchecked 1
19572738 10.1021/np900144c CHO 1
19572738 10.1021/np900144c Plasmodium falciparum 1
15588081 10.1021/jm040810b Telomerase reverse transcriptase 1
11170636 10.1021/jm0004190 Staphylococcus aureus 1
11020290 10.1021/jm000951n NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine