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Compound Detail

CHEMBL518668

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CC(C)(N)CNC(=O)CC1(C)CC2(CCCCC2)OO1.Cc1ccc(S(=O)(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518668
Phase Preclinical
Structure Type MOL
InChI Key OTCVTIKVIPIUGG-UHFFFAOYSA-N
Parent Compound CHEMBL1187757
Active Moiety CHEMBL1187757
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
2.04
ALogP
4
HBA
2
HBD
73.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H36N2O6S
MW 456.61
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.87

Activity Summary

EC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.21 7.09 61.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 61.0 nM 7.21 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-s... 18993067
Plasmodium falciparum EC50 = 108.0 nM 6.97 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... 18993067

Literature References

PubMed DOI Target Context # Activities
18993067 10.1016/j.bmcl.2008.10.083 Plasmodium falciparum 2
18993067 10.1016/j.bmcl.2008.10.083 Heme 1

Data from ChEMBL 36 via Core Engine