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Compound Detail

CHEMBL2086394

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COc1cc([C@H](O)[C@@H](C)Oc2c(OC)cccc2OC)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086394
Phase Preclinical
Structure Type MOL
InChI Key BPOHDVXHOPPVCQ-KZULUSFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.23
ALogP
7
HBA
1
HBD
75.6
PSA (Ų)
0.72
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 C20H26O7
MW 378.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.65

Activity Summary

IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 5.6 5.6 2520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 2520.0 nM 5.6 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