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Compound Detail

CHEMBL84823

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CCCCS(=O)(=O)C[C@@]1(C)OOC2CC1CC(OC(=O)c1ccccc1)C2(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84823
Phase Preclinical
Structure Type MOL
InChI Key WUASKKJXJMFQRK-UQTNFYOXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
2.68
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30O7S
MW 426.53
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.20

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 500.0 nM 6.3 In vitro antimalarial activity against chloroquine-sensitive NF54 strain of Plas... 12773055

Literature References

PubMed DOI Target Context # Activities
12773055 10.1021/jm020584a Unchecked 1

Data from ChEMBL 36 via Core Engine