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Compound Detail

CHEMBL405885

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CCS(=O)(=O)N1C2CCC1CC1(C2)OOC2(OO1)C1CC3CC(C1)CC2C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405885
Phase Preclinical
Structure Type MOL
InChI Key CGRIRRKXQLALEH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
2.72
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 C19H29NO6S
MW 399.51
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.22 7.22 60.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 60.57 nM 7.22 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