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Compound Detail

CHEMBL578283

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CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578283
Phase Preclinical
Structure Type MOL
InChI Key ZRRYAKYZJSPKEO-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

482.0
MW (Da)
5.28
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28ClNO5
MW 481.98
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.76

Activity Summary

EC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.3 7.6225 5.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 5.05 nM 8.3 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 8.74 nM 8.06 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 13.5 nM 7.87 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... 38909569
Plasmodium falciparum EC50 = 15.7 nM 7.8 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 inf... 38909569
Plasmodium falciparum EC50 = 17.1 nM 7.77 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... 38909569
Plasmodium falciparum EC50 = 28.0 nM 7.55 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 inf... 38909569
Plasmodium falciparum EC50 = 141.0 nM 6.85 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 inf... 38909569
Plasmodium falciparum EC50 = 165.0 nM 6.78 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... 38909569

Literature References

PubMed DOI Target Context # Activities
38909569 10.1016/j.ejmech.2024.116599 Plasmodium falciparum 6
38909569 10.1016/j.ejmech.2024.116599 J774.A1 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine