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Compound Detail

CHEMBL337309

TAXIFOLIN
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O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337309
Name TAXIFOLIN
Phase Preclinical
Structure Type MOL
InChI Key CXQWRCVTCMQVQX-UHFFFAOYSA-N
6
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

304.2
MW (Da)
1.19
ALogP
7
HBA
5
HBD
127.5
PSA (Ų)
0.50
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 C15H12O7
MW 304.25
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 2.30

Activity Summary

IC50 14 meas. best 5.76
Ki 1 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.76 5.76 1730.0 1
Glycogen phosphorylase, muscle form
CHEMBL4696
 IC50 5.32 5.0 4800.0 2
Unchecked
CHEMBL612545
 IC50 5.23 4.7725 5900.0 4
Plasmodium falciparum
CHEMBL364
 IC50 4.9 4.6633 12589.2 6
Adenosine receptor A3
CHEMBL256
 Ki 4.47 4.47 34100.0 1
Urease subunit alpha/Urease subunit beta
CHEMBL3885651
 IC50 4.36 4.36 43700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1730.0 nM 5.76 Antioxidant activity assessed as superoxide-scavenging activity by nitrite metho... 9461655
Glycogen phosphorylase, muscle form IC50 = 4800.0 nM 5.32 Binding affinity to rabbit muscular GPa by NMR binding assay 22229710
Unchecked IC50 = 5900.0 nM 5.23 Inhibition of Trichomonas vaginalis adenosine-guanosine preferring ribohydrolase... 26592812
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Unchecked IC50 = 12500.0 nM 4.9 Inhibition of Trichomonas vaginalis adenosine-guanosine preferring ribohydrolase... 26592812
Plasmodium falciparum IC50 = 15848.93 nM 4.8 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 15848.93 nM 4.8 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Unchecked IC50 = 19500.0 nM 4.71 Inhibition of Schistosoma mansoni recombinant NAD+ glycohydrolase expressed in P... 20951593
Glycogen phosphorylase, muscle form IC50 = 20900.0 nM 4.68 Binding affinity to rabbit muscular GPb by NMR binding assay 22229710
Adenosine receptor A3 Ki = 34100.0 nM 4.47 Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed i... 8576921
Urease subunit alpha/Urease subunit beta IC50 = 43700.0 nM 4.36 Inhibition of Helicobacter pylori ATCC 43504 urease-mediated ammonia production ... 23567958
Plasmodium falciparum IC50 = 48170.0 nM 4.32 Antiplasmodial activity against chloroquine-sensitive blood stage Plasmodium fal... 24530004
Plasmodium falciparum IC50 = 54960.0 nM 4.26 Antiplasmodial activity against chloroquine-resistant blood stage Plasmodium fal... 24530004
Unchecked IC50 = 56920.0 nM 4.25 Inhibition of recombinant Plasmodium falciparum falcipain 2 after 30 mins by flu... 24530004

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 4
1378087 10.1021/np50080a005 Unchecked 3
26592812 10.1016/j.bmcl.2015.10.030 Unchecked 3
12568546 10.1021/jf020978a Triticum aestivum 2
12568546 10.1021/jf020978a Solanum lycopersicum 2
25803425 10.1021/acs.jmedchem.5b00203 Unchecked 2
22229710 10.1021/jm201439b Glycogen phosphorylase, muscle form 2
12568546 10.1021/jf020978a Centaurea diffusa 2
12568546 10.1021/jf020978a Arabidopsis thaliana 2
24530004 10.1016/j.bmcl.2014.01.074 Plasmodium falciparum 2
12568546 10.1021/jf020978a Centaurea maculosa 2
12568546 10.1021/jf020978a Bassia scoparia 2
12568546 10.1021/jf020978a Linaria genistifolia subsp. dalmatica 2
469554 10.1021/np50001a002 CA-755 1
19307119 10.1016/j.bmcl.2009.03.017 HEK293 1
9461655 10.1021/np970237h NON-PROTEIN TARGET 1
9461655 10.1021/np970237h Xanthine dehydrogenase/oxidase 1
469554 10.1021/np50001a002 KB 1
11421746 10.1021/np0005917 SW1573 1
8576921 10.1021/jm950661k Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine