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Compound Detail

CHEMBL261500

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O=S(=O)(c1ccccc1)N1CCC2(CC1)COC1(OO2)C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261500
Phase Preclinical
Structure Type MOL
InChI Key VTVLSMNCKAIOAH-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.34
ALogP
5
HBA
0
HBD
65.1
PSA (Ų)
0.69
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 C22H29NO5S
MW 419.54
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.24

Activity Summary

IC50 2 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.15 6.15 710.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 710.0 nM 6.15 Antimalarial activity against Plasmodium falciparum 3D7 18341274
Plasmodium falciparum IC50 = 710.23 nM 6.15 Antimalarial activity against Plasmodium falciparum 3D7 infected human erythrocy... 18845438

Literature References

PubMed DOI Target Context # Activities
18341274 10.1021/jm701435h No relevant target 4
18341274 10.1021/jm701435h Plasmodium falciparum 1
18845438 10.1016/j.bmcl.2008.09.052 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine