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Compound Detail

CHEMBL578967

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NC(Cc1ccccc1)C(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578967
Phase Preclinical
Structure Type MOL
InChI Key LGYKKWYHANSBMK-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
3.93
ALogP
7
HBA
2
HBD
94.6
PSA (Ų)
0.43
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 C28H27N5O3
MW 481.56
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.86

Activity Summary

IC50 3 meas. best 8.73
EC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 8.73 8.73 1.9 1
Plasmodium falciparum
CHEMBL364
 EC50 7.54 7.53 29.1 2
Plasmodium falciparum
CHEMBL364
 IC50 6.63 6.6 235.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 1.85 nM 8.73 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Plasmodium falciparum EC50 = 29.08 nM 7.54 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 30.37 nM 7.52 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 235.0 nM 6.63 Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... 21644570
Plasmodium falciparum IC50 = 271.0 nM 6.57 Antimalarial activity against Plasmodium falciparum W2 infected in human erythro... 21644570

Literature References

PubMed DOI Target Context # Activities
22096101 10.1126/science.1211936 Plasmodium yoelii 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
21644570 10.1021/jm2003359 Plasmodium falciparum 2
21644570 10.1021/jm2003359 Unchecked 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
21644570 10.1021/jm2003359 Huh-7 1

Data from ChEMBL 36 via Core Engine