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Compound Detail

CHEMBL194878

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COc1cc(/C=C/C(=O)c2cccc(NC(=O)Nc3ccccc3)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194878
Phase Preclinical
Structure Type MOL
InChI Key DXFRIRRAJHMROU-OUKQBFOZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
5.25
ALogP
5
HBA
2
HBD
85.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N2O5
MW 432.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.54

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.75 5.75 1760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1760.0 nM 5.75 Inhibitory concentration against Plasmodium falciparum in FACS 15887974

Literature References

PubMed DOI Target Context # Activities
15887974 10.1021/jm058208o Plasmodium falciparum 1
15887974 10.1021/jm058208o Falcipain 2 1
15887974 10.1021/jm058208o Histidine-rich protein PFHRP-II 1
15887974 10.1021/jm058208o Mus musculus 1

Data from ChEMBL 36 via Core Engine