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Compound Detail

CHEMBL204344

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CCCS(=O)(=O)c1cscc1NC(=O)CSCCS(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204344
Phase Preclinical
Structure Type MOL
InChI Key IJAGPCBNKIPETK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.1
MW (Da)
3.73
ALogP
7
HBA
1
HBD
97.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20ClNO5S4
MW 482.07
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.99

Activity Summary

IC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Falcipain 2
CHEMBL5800
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Falcipain 2 IC50 = 3400.0 nM 5.47 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