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Compound Detail

CHEMBL203802

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Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(-c2ccon2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203802
Phase Preclinical
Structure Type MOL
InChI Key QKYIIOLHXXRIBQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
2.76
ALogP
7
HBA
1
HBD
109.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3O5S3
MW 427.53
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.43

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Falcipain 2
CHEMBL5800
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Falcipain 2 IC50 = 2900.0 nM 5.54 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