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Compound Detail

CHEMBL513579

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CC1(CCOCc2ccccc2)CC2(CCC(C(C)(C)C)CC2)OO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513579
Phase Preclinical
Structure Type MOL
InChI Key FPZRSHHCWKIOMW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
5.68
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34O3
MW 346.51
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.57

Activity Summary

EC50 2 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.13 7.1 74.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 74.0 nM 7.13 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... 18993067
Plasmodium falciparum EC50 = 86.0 nM 7.07 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-s... 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