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Compound Detail

CHEMBL3218759

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Cc1ccc(NC(=O)CSc2nc3ccc(NS(=O)(=O)c4ccc5ccncc5c4)cc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3218759
Phase Preclinical
Structure Type MOL
InChI Key FBLVHXBABXTEEI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

520.7
MW (Da)
5.68
ALogP
7
HBA
2
HBD
101.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N4O3S3
MW 520.66
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -2.33

Activity Summary

IC50 1 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.86 4.86 13960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 13960.0 nM 4.86 Inhibition of Plasmodium falciparum recombinant falcipain 2 -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C1MD00129A Unchecked 1

Data from ChEMBL 36 via Core Engine