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Compound Detail

CHEMBL479692

GREWIN
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COc1cc([C@@H]2Oc3cc4ccc(=O)oc4cc3O[C@H]2CO)cc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479692
Name GREWIN
Phase Preclinical
Structure Type MOL
InChI Key VGZRCMZZGCYWKJ-LPHOPBHVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.3
MW (Da)
2.09
ALogP
8
HBA
3
HBD
118.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H16O8
MW 372.33
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 1.90

Activity Summary

IC50 2 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.26 5.105 5500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 5500.0 nM 5.26 Antimalarial activity against Plasmodium falciparum W2 by [3H]hypoxanthine uptak... 16562832
Plasmodium falciparum IC50 = 11200.0 nM 4.95 Antimalarial activity against Plasmodium falciparum D6 by [3H]hypoxanthine uptak... 16562832

Literature References

PubMed DOI Target Context # Activities
16562832 10.1021/np050313d Plasmodium falciparum 2
16562832 10.1021/np050313d Unchecked 2
16562832 10.1021/np050313d KB 1

Data from ChEMBL 36 via Core Engine