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Compound Detail

CHEMBL4225481

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Nc1nc2cc(-c3ccccc3)cc(CC(=O)O)c2c(=O)n1CC1CCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4225481
Phase Preclinical
Structure Type MOL
InChI Key AOUAEGGOIGVXEL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
2.45
ALogP
6
HBA
2
HBD
107.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O4
MW 379.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.33

Activity Summary

IC50 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin II
CHEMBL4414
 IC50 6.3 6.3 500.0 1
Plasmepsin 4
CHEMBL3988607
 IC50 5.22 5.22 6000.0 1
Plasmepsin I
CHEMBL4687
 IC50 4.94 4.94 11500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmepsin II IC50 = 500.0 nM 6.3 Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Plasmepsin 4 IC50 = 6000.0 nM 5.22 Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Plasmepsin I IC50 = 11500.0 nM 4.94 Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223

Literature References

PubMed DOI Target Context # Activities
29636223 10.1016/j.bmc.2018.04.012 Plasmepsin I 1
29636223 10.1016/j.bmc.2018.04.012 Cathepsin D 1
29636223 10.1016/j.bmc.2018.04.012 Plasmepsin 4 1
29636223 10.1016/j.bmc.2018.04.012 Plasmepsin II 1

Data from ChEMBL 36 via Core Engine