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Compound Detail

CHEMBL3218748

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O=C(CSc1nc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2s1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3218748
Phase Preclinical
Structure Type MOL
InChI Key XNNAUVRGCLQYEJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
5.97
ALogP
7
HBA
1
HBD
85.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15F3N2O4S3
MW 524.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.15

Activity Summary

IC50 1 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.45 4.45 35700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 35700.0 nM 4.45 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