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Compound Detail

CHEMBL315549

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CC(C)=CCOC1(C)CCC2CC1OO[C@@]2(C)CS(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315549
Phase Preclinical
Structure Type MOL
InChI Key WPACVSREXXEVRJ-SLQSYFLNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.09
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.54
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 C21H30O5S
MW 394.53
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.17

Activity Summary

IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 35.0 nM 7.46 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