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Compound Detail

CHEMBL4225394

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Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1CC1CCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4225394
Phase Preclinical
Structure Type MOL
InChI Key LOBCJUCVSNWELD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
5.00
ALogP
5
HBA
1
HBD
70.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O2
MW 439.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.47

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin 4
CHEMBL3988607
 IC50 7.0 7.0 100.0 1
Plasmepsin II
CHEMBL4414
 IC50 6.16 6.16 700.0 1
Plasmepsin I
CHEMBL4687
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 700.0 nM 6.16 Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Le... 29636223
Plasmepsin I IC50 = 1300.0 nM 5.89 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