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Compound Detail

CHEMBL84611

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C[C@@H]1CCC2[C@@]3(CO3)C(O)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84611
Phase Preclinical
Structure Type MOL
InChI Key BWDWMLPIQXEDCE-ANKGJIMMSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
1.32
ALogP
6
HBA
1
HBD
69.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22O6
MW 298.33
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 3.83

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.05 5.76 900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 900.0 nM 6.05 In vitro antimalarial activity against Plasmodium falciparum D6 Sierra Leone rel... 8355254
Plasmodium falciparum IC50 = 3400.0 nM 5.47 In vitro antimalarial activity relative to artemisinin against Plasmodium falcip... 8355254

Literature References

PubMed DOI Target Context # Activities
8355254 10.1021/jm00069a014 Plasmodium falciparum 4

Data from ChEMBL 36 via Core Engine