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Compound Detail

CHEMBL151641

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

Basic Information

ChEMBL ID CHEMBL151641
Phase Preclinical
Structure Type MOL
InChI Key SLHYVKBXXGRRAI-RBUKOAKNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
2.08
ALogP
4
HBA
2
HBD
94.5
PSA (Ų)
0.72
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 C21H30N4O3
MW 386.50
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.94

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 11000.0 nM 4.96 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