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Compound Detail

CHEMBL2374258

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C[C@@H]1OO[C@H](CC(=O)OC23CC4CC(CC(C4)C2)C3)[C@H]2O[C@H]21

Basic Information

ChEMBL ID CHEMBL2374258
Phase Preclinical
Structure Type MOL
InChI Key VRXUWEXILDQERY-ZVULAFLYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
2.37
ALogP
5
HBA
0
HBD
57.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24O5
MW 308.37
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.91

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1300.0 nM 5.89 In vitro antimalarial activity against Plasmodium falciparum D2 15027875

Literature References

PubMed DOI Target Context # Activities
15027875 10.1021/jm0305319 Homo sapiens 1
15027875 10.1021/jm0305319 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine