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Compound Detail

CHEMBL204452

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N=C(CS(=O)(=O)Cc1ccc(F)cc1)NOC(=O)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204452
Phase Preclinical
Structure Type MOL
InChI Key RUMSLDGPFZBODA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.14
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13FN2O4S2
MW 356.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.74

Activity Summary

IC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Falcipain 2
CHEMBL5800
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Falcipain 2 IC50 = 50000.0 nM 4.3 Inhibition of falcipain2 16509575

Literature References

PubMed DOI Target Context # Activities
16509575 10.1021/jm0505765 Falcipain 2 1
16509575 10.1021/jm0505765 Cysteine protease falcipain-3 1

Data from ChEMBL 36 via Core Engine