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Compound Detail

CHEMBL409431

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O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL409431
Phase Preclinical
Structure Type MOL
InChI Key GYSQZWJTUJWTML-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.37
ALogP
6
HBA
0
HBD
74.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26FNO6S
MW 439.51
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.78 7.78 16.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 16.73 nM 7.78 Antimalarial activity against Plasmodium falciparum 3D7 18341274

Literature References

PubMed DOI Target Context # Activities
18341274 10.1021/jm701435h Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine