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Compound Detail

CHEMBL85034

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CC1(O)C2CC(CC1OC(=O)c1ccccc1)[C@@](C)(CS(=O)(=O)c1ccccc1)OO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85034
Phase Preclinical
Structure Type MOL
InChI Key YVSRABCWSUHPMD-NFNPLFHTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
2.94
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O7S
MW 446.52
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.96

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 170.0 nM 6.77 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