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Compound Detail

CHEMBL4226891

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Nc1nc2cc(-c3ccccc3)cc(-c3ccc(C(=O)O)cc3)c2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4226891
Phase Preclinical
Structure Type MOL
InChI Key IBSOPQYKTQLOPF-LBNVMWSVSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

517.6
MW (Da)
5.93
ALogP
6
HBA
2
HBD
107.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H27N3O4
MW 517.59
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -0.03

Activity Summary

IC50 4 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin II
CHEMBL4414
 IC50 6.55 6.55 280.0 1
Plasmepsin 4
CHEMBL3988607
 IC50 6.3 6.3 500.0 1
Plasmepsin I
CHEMBL4687
 IC50 6.22 6.22 600.0 1
Cathepsin D
CHEMBL2581
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmepsin II IC50 = 280.0 nM 6.55 Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Plasmepsin 4 IC50 = 500.0 nM 6.3 Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Plasmepsin I IC50 = 600.0 nM 6.22 Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Cathepsin D IC50 = 20000.0 nM 4.7 Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDA... 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