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Compound Detail

CHEMBL498761

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CC(C)(C)OC(=O)N1CCC2(CC1)COC1(OO2)C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498761
Phase Preclinical
Structure Type MOL
InChI Key ZJPGSVSZIQWDTC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.89
ALogP
5
HBA
0
HBD
57.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33NO5
MW 379.50
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 0.19

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.7 6.7 197.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 197.86 nM 6.7 Antimalarial activity against Plasmodium falciparum 3D7 infected human erythrocy... 18845438

Literature References

PubMed DOI Target Context # Activities
18845438 10.1016/j.bmcl.2008.09.052 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine