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Compound Detail

CHEMBL380140

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Cc1nc(C)nc(N(CCS(=O)(=O)c2ccccc2)CCS(=O)(=O)c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380140
Phase Preclinical
Structure Type MOL
InChI Key KGTFBOBTRMXMPQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
2.24
ALogP
8
HBA
0
HBD
110.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O4S2
MW 460.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Falcipain 2
CHEMBL5800
 IC50 4.88 4.88 13200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Falcipain 2 IC50 = 13200.0 nM 4.88 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