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Compound Detail

CHEMBL149687

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

Basic Information

ChEMBL ID CHEMBL149687
Phase Preclinical
Structure Type MOL
InChI Key VKLZIEYGJGCALM-UONOGXRCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
1.11
ALogP
4
HBA
2
HBD
94.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H28N4O3
MW 324.43
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 1400.0 nM 5.85 Inhibitory concentration against human recombinant Cathepsin S expressed in bacu... 12459015

Literature References

PubMed DOI Target Context # Activities
12459015 10.1021/jm020209i Cathepsin S 1

Data from ChEMBL 36 via Core Engine