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Compound Detail

CHEMBL139446

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COc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139446
Phase Preclinical
Structure Type MOL
InChI Key GZTTWQFOJPWELH-RVDMUPIBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
5.28
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22O4
MW 374.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.09

Activity Summary

IC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.58 4.58 26200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 26200.0 nM 4.58 Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 11728189

Literature References

PubMed DOI Target Context # Activities
11728189 10.1021/jm0101747 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine