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Compound Detail

CHEMBL3218757

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

Basic Information

ChEMBL ID CHEMBL3218757
Phase Preclinical
Structure Type MOL
InChI Key NNDZOOCXMAZMHA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
4.64
ALogP
6
HBA
2
HBD
88.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16F3N3O3S3
MW 475.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.48

Activity Summary

IC50 1 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.61 4.61 24330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 24330.0 nM 4.61 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