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Compound Detail

CHEMBL4225824

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CCCCCc1ccc(-c2cc(CCC(=O)O)c3c(=O)n(CC4CCCO4)c(N)nc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4225824
Phase Preclinical
Structure Type MOL
InChI Key SWNKPSNZXWVRRI-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
4.57
ALogP
6
HBA
2
HBD
107.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N3O4
MW 463.58
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.16

Activity Summary

IC50 9 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin II
CHEMBL4414
 IC50 7.57 7.48 27.0 3
Plasmepsin 4
CHEMBL3988607
 IC50 7.38 7.38 42.0 2
Plasmepsin I
CHEMBL4687
 IC50 7.3 7.3 50.0 2
Cathepsin D
CHEMBL2581
 IC50 4.68 4.68 21000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmepsin II IC50 = 27.0 nM 7.57 Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Plasmepsin II IC50 = 27.0 nM 7.57 Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 31913032
Plasmepsin 4 IC50 = 42.0 nM 7.38 Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Plasmepsin 4 IC50 = 42.0 nM 7.38 Inhibition of recombinant Plasmodium falciparum Plasmepsin 4 31913032
Plasmepsin I IC50 = 50.0 nM 7.3 Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Plasmepsin I IC50 = 50.0 nM 7.3 Inhibition of recombinant Plasmodium falciparum Plasmepsin 1 31913032
Plasmepsin II IC50 = 50.0 nM 7.3 Inhibition of Plasmodium falciparum 3D7 plasmepsin II 35033884
Cathepsin D IC50 = 21000.0 nM 4.68 Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDA... 29636223
Cathepsin D IC50 = 21000.0 nM 4.68 Inhibition of human cathepsin D 31913032

Literature References

PubMed DOI Target Context # Activities
29636223 10.1016/j.bmc.2018.04.012 Plasmepsin 4 1
29636223 10.1016/j.bmc.2018.04.012 Plasmepsin II 1
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 No relevant target 1
31913032 10.1021/acs.jmedchem.9b01622 Plasmepsin II 1
31913032 10.1021/acs.jmedchem.9b01622 Plasmepsin I 1
31913032 10.1021/acs.jmedchem.9b01622 Cathepsin D 1
31913032 10.1021/acs.jmedchem.9b01622 Plasmepsin 4 1
35033884 10.1016/j.bmc.2022.116614 Plasmepsin II 1
35033884 10.1016/j.bmc.2022.116614 No relevant target 1

Data from ChEMBL 36 via Core Engine