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Compound Detail

CHEMBL153813

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CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153813
Phase Preclinical
Structure Type MOL
InChI Key LXEDKIMJQBOMSU-MOPGFXCFSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
1.67
ALogP
5
HBA
2
HBD
103.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H30N4O4
MW 402.50
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 7.72
Kd 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 Kd 9.52 9.52 0.3 1
Cathepsin S
CHEMBL2954
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S Kd = 0.3 nM 9.52 Equilibrium dissociation constant determined using fluorescence based competitiv... 12459015
Cathepsin S IC50 = 19.0 nM 7.72 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