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Compound Detail

CHEMBL84769

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CC1(OC/C=C/c2ccccc2)CCC2CC1OO[C@@]2(C)CS(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84769
Phase Preclinical
Structure Type MOL
InChI Key FDPBKGIKXYISBY-MEEOOQBWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
4.84
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.57
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 C25H30O5S
MW 442.58
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.88

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 32.0 nM 7.5 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