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Compound Detail

CHEMBL1688544

CORULEOELLAGIC ACID
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O=c1oc2c(O)c(O)c(O)c3c(=O)oc4c(O)c(O)c(O)c1c4c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1688544
Name CORULEOELLAGIC ACID
Phase Preclinical
Structure Type MOL
InChI Key JKULOEQBHREGAP-UHFFFAOYSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

334.2
MW (Da)
0.72
ALogP
10
HBA
6
HBD
181.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H6O10
MW 334.19
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness 0.99

Activity Summary

IC50 14 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.38 7.1325 42.0 4
Heme
CHEMBL4651321
 IC50 5.66 5.66 2200.0 1
Thioredoxin reductase
CHEMBL2096978
 IC50 5.52 5.45 3000.0 2
Unchecked
CHEMBL612545
 IC50 5.17 4.8767 6800.0 3
Glutathione S-transferase
CHEMBL1697656
 IC50 5.16 5.16 7000.0 1
Glutathione reductase, mitochondrial
CHEMBL2755
 IC50 5.12 5.12 7600.0 1
Glutathione S-transferase P
CHEMBL3902
 IC50 4.46 4.46 35100.0 1
L6
CHEMBL614793
 IC50 4.03 4.03 94000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 42.0 nM 7.38 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 19015351
Plasmodium falciparum IC50 = 72.0 nM 7.14 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum HB3 19015351
Plasmodium falciparum IC50 = 86.0 nM 7.07 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 19015351
Plasmodium falciparum IC50 = 116.0 nM 6.94 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 19015351
Heme IC50 = 2200.0 nM 5.66 Inhibition of heme aggregation 19015351
Thioredoxin reductase IC50 = 3000.0 nM 5.52 Inhibition of human thioredoxin reductase 19015351
Thioredoxin reductase IC50 = 4200.0 nM 5.38 Inhibition of human thioredoxin reductase by DTNB assay 19015351
Unchecked IC50 = 6800.0 nM 5.17 Inhibition of Plasmodium falciparum thioredoxin reductase TrxR assay 19015351
Glutathione S-transferase IC50 = 7000.0 nM 5.16 Inhibition of Plasmodium falciparum glutathione S-transferase 19015351
Glutathione reductase, mitochondrial IC50 = 7600.0 nM 5.12 Inhibition of human glutathione reductase by spectrophotometer 19015351
Unchecked IC50 = 14600.0 nM 4.84 Inhibition of Plasmodium falciparum glutathione reductase by spectrophotometer 19015351
Unchecked IC50 = 23800.0 nM 4.62 Inhibition of Plasmodium falciparum thioredoxin reductase by DTNB assay 19015351
Glutathione S-transferase P IC50 = 35100.0 nM 4.46 Inhibition of human glutathione S-transferase P 19015351
L6 IC50 = 94000.0 nM 4.03 Cytotoxicity against rat L6 cells 19015351

Literature References

PubMed DOI Target Context # Activities
19015351 10.1128/aac.00544-08 Plasmodium falciparum 20
19015351 10.1128/aac.00544-08 A549 10
19015351 10.1128/aac.00544-08 Unchecked 7
19015351 10.1128/aac.00544-08 Plasmodium berghei 4
19015351 10.1128/aac.00544-08 Thioredoxin reductase 4
19015351 10.1128/aac.00544-08 Glutathione reductase, mitochondrial 3
19015351 10.1128/aac.00544-08 Heme 2
19015351 10.1128/aac.00544-08 L6 1
19015351 10.1128/aac.00544-08 Glutathione S-transferase P 1
19015351 10.1128/aac.00544-08 Glutathione S-transferase 1

Data from ChEMBL 36 via Core Engine