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Compound Detail

CHEMBL345267

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

Basic Information

ChEMBL ID CHEMBL345267
Phase Preclinical
Structure Type MOL
InChI Key AMODCLLFUCTCGK-LBPRGKRZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
0.86
ALogP
4
HBA
2
HBD
94.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H26N4O3
MW 310.40
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 6.94 6.94 114.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 114.0 nM 6.94 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
12459015 10.1021/jm020209i Unchecked 1

Data from ChEMBL 36 via Core Engine