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Compound Detail

CHEMBL2086448

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COc1cc([C@H](O)[C@H](C)Oc2c(OC)cc(C)cc2OC)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086448
Phase Preclinical
Structure Type MOL
InChI Key PKKUZKHBYLKISS-ORAYPTAESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
3.54
ALogP
7
HBA
1
HBD
75.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28O7
MW 392.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.63

Activity Summary

IC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 4.3 4.3 50100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 50100.0 nM 4.3 Antimalarial activity against liver stages of Plasmodium yoelii 265 BY infected ... 22122518

Literature References

PubMed DOI Target Context # Activities
22122518 10.1021/jm201095h Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine