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Compound Detail

CHEMBL4568390

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C[C@H]1C(O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC1C24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4568390
Phase Preclinical
Structure Type MOL
InChI Key BJDCWCLMFKKGEE-RGTYBIICSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
2.19
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H24O5
MW 284.35
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 3.88

Activity Summary

IC50 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.66 8.66 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2.2 nM 8.66 Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 infec... 30860372

Literature References

PubMed DOI Target Context # Activities
30860372 10.1021/acs.jnatprod.8b00205 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine