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Compound Detail

CHEMBL3763523

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Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763523
Phase Preclinical
Structure Type MOL
InChI Key OBJZAQZWSSSART-BHDXBOSCSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

515.7
MW (Da)
6.74
ALogP
5
HBA
1
HBD
70.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H33N3O2
MW 515.66
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -0.07

Activity Summary

IC50 8 meas. best 6.89
EC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin 4
CHEMBL3988607
 IC50 6.89 6.89 130.0 1
Unchecked
CHEMBL612545
 IC50 6.89 6.89 130.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.92 5.92 1200.0 1
Plasmepsin I
CHEMBL4687
 IC50 5.5 5.5 3200.0 2
Cathepsin D
CHEMBL2581
 IC50 5.22 5.22 6000.0 2
Plasmepsin II
CHEMBL4414
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 130.0 nM 6.89 Inhibition of Plasmodium falciparum plasmepsin 4 preincubated for 30 mins follow... 26670264
Plasmepsin 4 IC50 = 130.0 nM 6.89 Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Plasmodium falciparum EC50 = 1200.0 nM 5.92 Antimalarial activity against Plasmodium falciparum 3D7 after 96 hrs by SYBR Gre... 26670264
Plasmepsin I IC50 = 3200.0 nM 5.5 Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins follow... 26670264
Plasmepsin I IC50 = 3200.0 nM 5.5 Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Cathepsin D IC50 = 6000.0 nM 5.22 Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-... 26670264
Cathepsin D IC50 = 6000.0 nM 5.22 Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDA... 29636223
Plasmepsin II IC50 = 10000.0 nM 5.0 Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins follow... 26670264
Plasmepsin II IC50 = 10000.0 nM 5.0 Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223

Literature References

PubMed DOI Target Context # Activities
26670264 10.1021/acs.jmedchem.5b01558 Plasmepsin II 1
26670264 10.1021/acs.jmedchem.5b01558 Unchecked 1
26670264 10.1021/acs.jmedchem.5b01558 Plasmepsin I 1
26670264 10.1021/acs.jmedchem.5b01558 Cathepsin D 1
26670264 10.1021/acs.jmedchem.5b01558 Plasmodium falciparum 1
29636223 10.1016/j.bmc.2018.04.012 Plasmepsin I 1
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 Cathepsin D 1
29636223 10.1016/j.bmc.2018.04.012 No relevant target 1

Data from ChEMBL 36 via Core Engine