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Compound Detail

CHEMBL4457677

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O=S(=O)(c1ccc(CCCCC2CCC2)cc1)C1C2CCC(N2)C1NCc1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457677
Phase Preclinical
Structure Type MOL
InChI Key SUBJBXQKBDAZCB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

502.7
MW (Da)
5.79
ALogP
4
HBA
2
HBD
58.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38N2O2S
MW 502.72
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.03

Activity Summary

IC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin II
CHEMBL4414
 IC50 6.77 6.77 170.0 1
Plasmepsin 4
CHEMBL3988607
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmepsin II IC50 = 170.0 nM 6.77 Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled pep... 31062983
Plasmepsin 4 IC50 = 180.0 nM 6.75 Inhibition of Plasmodium falciparum plasmepsin 4 using fluorescently labeled pep... 31062983

Literature References

PubMed DOI Target Context # Activities
31062983 10.1021/acs.jmedchem.9b00184 Plasmepsin II 1
31062983 10.1021/acs.jmedchem.9b00184 Plasmepsin 4 1

Data from ChEMBL 36 via Core Engine