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Compound Detail

CHEMBL426212

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COc1cc(C(=O)/C=C/c2cccc3ccccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426212
Phase Preclinical
Structure Type MOL
InChI Key NMLJBLROLYDCEP-VAWYXSNFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
4.76
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.48
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 C22H20O4
MW 348.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.13

Activity Summary

IC50 2 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.32 5.3 4800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4800.0 nM 5.32 Antimalarial activity against Plasmodium falciparum W2 16908136
Plasmodium falciparum IC50 = 5200.0 nM 5.28 Antimalarial activity against Plasmodium falciparum D6 16908136

Literature References

PubMed DOI Target Context # Activities
16908136 10.1016/j.bmcl.2006.08.009 Plasmodium falciparum 3
18930396 10.1016/j.bmcl.2008.09.105 Low molecular weight protein-tyrosine phosphatase A 1

Data from ChEMBL 36 via Core Engine