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Compound Detail

CHEMBL4554448

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Nc1ccc(C(=O)CCC2CNCC=C(COC(=O)c3ccc4ccccc4c3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4554448
Phase Preclinical
Structure Type MOL
InChI Key UYHMGPXHADFCID-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
4.78
ALogP
5
HBA
2
HBD
81.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O3
MW 428.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.23

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin II
CHEMBL4414
 IC50 6.0 6.0 1000.0 1
Plasmepsin 4
CHEMBL3988607
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmepsin II IC50 = 1000.0 nM 6.0 Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 31913032
Plasmepsin 4 IC50 = 1500.0 nM 5.82 Inhibition of recombinant Plasmodium falciparum Plasmepsin 4 31913032

Literature References

PubMed DOI Target Context # Activities
31913032 10.1021/acs.jmedchem.9b01622 Plasmepsin II 1
31913032 10.1021/acs.jmedchem.9b01622 Cathepsin D 1
31913032 10.1021/acs.jmedchem.9b01622 Plasmepsin 4 1

Data from ChEMBL 36 via Core Engine