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Compound Detail

CHEMBL34205

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CCOC(=O)C[C@H]1CCCCC12OOC1(CCCC[C@H]1CC(=O)OCC)OO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34205
Phase Preclinical
Structure Type MOL
InChI Key DGIIIVLAQBHSKW-BANKROOTSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.58
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.49
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 C20H32O8
MW 400.47
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.49

Activity Summary

IC50 2 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.21 8.2 6.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 6.2 nM 8.21 In vitro antimalarial activity against chloroquine-resistant Plasmodium falcipar... 10212135
Plasmodium falciparum IC50 = 6.5 nM 8.19 In vitro antimalarial activity against drug-resistant Plasmodium falciparum NF54 10212135

Literature References

PubMed DOI Target Context # Activities
10212135 10.1021/jm980698f Plasmodium falciparum 2
10212135 10.1021/jm980698f Mus musculus 2

Data from ChEMBL 36 via Core Engine