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Compound Detail

CHEMBL134494

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

Basic Information

ChEMBL ID CHEMBL134494
Phase Preclinical
Structure Type MOL
InChI Key IMOSLUWKGNEVCI-NOXARIMGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
3.26
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.58
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 C22H30N2O4S
MW 418.56
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.22

Activity Summary

IC50 2 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Procathepsin L
CHEMBL3837
 IC50 9.02 9.02 0.9 1
Cathepsin B
CHEMBL4072
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Procathepsin L IC50 = 0.95 nM 9.02 Inhibition of human cathepsin L. 9784105
Cathepsin B IC50 = 100.0 nM 7.0 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