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Compound Detail

CHEMBL3221652

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CC1CCC2CC1OO[C@]2(C)/C=C/[C@@H](O)C(C)(C)O

Basic Information

ChEMBL ID CHEMBL3221652
Phase Preclinical
Structure Type MOL
InChI Key CWGVNUWQWUADFX-IZYOTESTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
2.20
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H26O4
MW 270.37
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 2.78

Activity Summary

IC50 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
IC50 7.25 7.25 56.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 56.0 nM 7.25 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD00277A Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine