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Compound Detail

CHEMBL513456

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CC(C)(CO)CC1(C)C[C@]2(CC[C@H](C)CC2)OO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513456
Phase Preclinical
Structure Type MOL
InChI Key NQQLHLMZPCUSHU-NNUVIIOVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

256.4
MW (Da)
3.45
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.79
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 C15H28O3
MW 256.39
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 1.12

Activity Summary

EC50 2 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.48 6.265 332.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 332.0 nM 6.48 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-s... 18993067
Plasmodium falciparum EC50 = 897.0 nM 6.05 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... 18993067

Literature References

PubMed DOI Target Context # Activities
18993067 10.1016/j.bmcl.2008.10.083 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine