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Compound Detail

CHEMBL358704

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CC(C)C[C@](C)(NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358704
Phase Preclinical
Structure Type MOL
InChI Key FWGAVUOEFFSTBB-UGKGYDQZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
2.47
ALogP
4
HBA
2
HBD
94.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N4O3
MW 400.52
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 76000.0 nM 4.12 Inhibitory concentration against human recombinant Cathepsin S expressed in bacu... 12459015

Literature References

PubMed DOI Target Context # Activities
12459015 10.1021/jm020209i Cathepsin S 2

Data from ChEMBL 36 via Core Engine