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Compound Detail

CHEMBL2086446

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COc1cc(C)cc(OC)c1OC(C)[C@@H](O)c1ccc2c(c1)OC(F)(F)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2086446
Phase Preclinical
Structure Type MOL
InChI Key KTPKDWNUOKRORI-DFDFJRDNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.83
ALogP
6
HBA
1
HBD
66.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20F2O6
MW 382.36
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.32

Activity Summary

IC50 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 5.25 4.985 5620.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 5620.0 nM 5.25 Antimalarial activity against liver stages of Plasmodium yoelii 265 BY infected ... 22122518
Plasmodium yoelii IC50 = 19000.0 nM 4.72 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 2

Data from ChEMBL 36 via Core Engine