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Compound Detail

CHEMBL405884

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O=S(=O)(c1ccccc1)N1CCC2(CC1)OOC1(CCCCCCCCCCC1)OO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405884
Phase Preclinical
Structure Type MOL
InChI Key BPHCPDVROSYUQO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
5.08
ALogP
6
HBA
0
HBD
74.3
PSA (Ų)
0.58
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H35NO6S
MW 453.60
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.88 6.88 131.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 131.07 nM 6.88 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