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Compound Detail

CHEMBL4064452

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COc1cc(O)c(C(C)=O)c(O)c1Cc1c(OC)cc(O)c(C(C)=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064452
Phase Preclinical
Structure Type MOL
InChI Key DYPXCCWGGQIUPD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
2.52
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20O8
MW 376.36
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.83

Activity Summary

IC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.09 4.92 8100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8100.0 nM 5.09 Antiplasmodial activity against intraerythrocytic stage of Plasmodium falciparum... 27228055
Plasmodium falciparum IC50 = 17600.0 nM 4.75 Antiplasmodial activity against Plasmodium falciparum FcB1/Columbia infected in ... 27228055

Literature References

PubMed DOI Target Context # Activities
27228055 10.1021/acs.jnatprod.6b00347 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine