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Compound Detail

CHEMBL4756391

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CC(C)=CCc1cc2c(cc1O)OC[C@@]1(O)c3cc4c(cc3O[C@@H]21)OCO4

Basic Information

ChEMBL ID CHEMBL4756391
Phase Preclinical
Structure Type MOL
InChI Key PXAZVNUCVWQGQR-LEWJYISDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.34
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H20O6
MW 368.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 2.44

Activity Summary

IC50 1 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
IC50 4.99 4.99 10200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 10200.0 nM 4.99 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 32790306

Literature References

PubMed DOI Target Context # Activities
32790306 10.1021/acs.jnatprod.0c00245 Plasmodium falciparum 1
32790306 10.1021/acs.jnatprod.0c00245 HEK293 1

Data from ChEMBL 36 via Core Engine