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Compound Detail

CHEMBL328771

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

Basic Information

ChEMBL ID CHEMBL328771
Phase Preclinical
Structure Type MOL
InChI Key CBXXHNSMEWPJJG-BANKROOTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.5
MW (Da)
5.76
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.53
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H36O4
MW 340.50
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.76

Activity Summary

IC50 2 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.47 8.47 3.4 1
Plasmodium falciparum
CHEMBL364
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.4 nM 8.47 Evaluated for the neurotoxicity against NB2a Neuroblastoma cells. 10893313
Plasmodium falciparum IC50 = 160.0 nM 6.8 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 10893313

Literature References

PubMed DOI Target Context # Activities
10893313 10.1021/jm0000766 Plasmodium falciparum 2
10893313 10.1021/jm0000766 Unchecked 1

Data from ChEMBL 36 via Core Engine