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Compound Detail

CHEMBL341197

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CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL341197
Phase Preclinical
Structure Type MOL
InChI Key OSWTUQCVSFYKDC-JFSACEIJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.87
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.63
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 C21H28N2O4S
MW 404.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.24

Activity Summary

IC50 2 meas. best 9.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Procathepsin L
CHEMBL3837
 IC50 9.13 9.13 0.7 1
Cathepsin B
CHEMBL4072
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Procathepsin L IC50 = 0.74 nM 9.13 Inhibition of human cathepsin L. 9784105
Cathepsin B IC50 = 120.0 nM 6.92 Inhibition of human cathepsin B 9784105

Literature References

PubMed DOI Target Context # Activities
9784105 10.1021/jm9803065 Procathepsin L 1
9784105 10.1021/jm9803065 Cathepsin B 1
9784105 10.1021/jm9803065 Unchecked 1

Data from ChEMBL 36 via Core Engine