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Compound Detail

CHEMBL3104738

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C/C=C/C(=O)OCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3104738
Phase Preclinical
Structure Type MOL
InChI Key DBAJNFVKBYXSGU-DUXPYHPUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

338.3
MW (Da)
2.49
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14O6
MW 338.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.14

Activity Summary

IC50 1 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 45000.0 nM 4.35 Antiplasmodial activity against chloroquine-resistant ring stage Plasmodium falc... 24326280

Literature References

PubMed DOI Target Context # Activities
24326280 10.1016/j.bmc.2013.11.032 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine