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Compound Detail

CHEMBL4456617

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O=S(=O)(c1ccc(CCCCC2CCCCC2)cc1)C1C2CCC(N2)C1NCc1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456617
Phase Preclinical
Structure Type MOL
InChI Key FOBQQQOJCSLURH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

530.8
MW (Da)
6.57
ALogP
4
HBA
2
HBD
58.2
PSA (Ų)
0.29
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 C33H42N2O2S
MW 530.78
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.05

Activity Summary

IC50 2 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin II
CHEMBL4414
 IC50 6.42 6.42 380.0 1
Plasmepsin 4
CHEMBL3988607
 IC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmepsin II IC50 = 380.0 nM 6.42 Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled pep... 31062983
Plasmepsin 4 IC50 = 760.0 nM 6.12 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