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Compound Detail

CHEMBL3764174

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CCCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3764174
Phase Preclinical
Structure Type MOL
InChI Key CFMJBMZVLYGUOI-LBNVMWSVSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
6.30
ALogP
5
HBA
1
HBD
70.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33N3O2
MW 467.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.04

Activity Summary

IC50 8 meas. best 7.0
EC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin 4
CHEMBL3988607
 IC50 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
Plasmepsin II
CHEMBL4414
 IC50 6.82 6.82 150.0 2
Plasmepsin I
CHEMBL4687
 IC50 6.52 6.52 300.0 2
Plasmodium falciparum
CHEMBL364
 EC50 5.96 5.96 1100.0 1
Cathepsin D
CHEMBL2581
 IC50 5.3 5.3 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibition of Plasmodium falciparum plasmepsin 4 preincubated for 30 mins follow... 26670264
Plasmepsin 4 IC50 = 100.0 nM 7.0 Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Plasmepsin II IC50 = 150.0 nM 6.82 Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins follow... 26670264
Plasmepsin II IC50 = 150.0 nM 6.82 Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Plasmepsin I IC50 = 300.0 nM 6.52 Inhibition of Plasmodium falciparum plasmepsin 1 preincubated for 30 mins follow... 26670264
Plasmepsin I IC50 = 300.0 nM 6.52 Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Plasmodium falciparum EC50 = 1100.0 nM 5.96 Antimalarial activity against Plasmodium falciparum 3D7 after 96 hrs by SYBR Gre... 26670264
Cathepsin D IC50 = 5000.0 nM 5.3 Inhibition of CatD (unknown origin) preincubated for 30 mins followed by DABCYL-... 26670264
Cathepsin D IC50 = 5000.0 nM 5.3 Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDA... 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 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
29636223 10.1016/j.bmc.2018.04.012 No relevant target 1

Data from ChEMBL 36 via Core Engine