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Compound Detail

CHEMBL358829

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

Basic Information

ChEMBL ID CHEMBL358829
Phase Preclinical
Structure Type MOL
InChI Key AUKJFHMAFFUJSG-UXHICEINSA-N
1
Targets
2
Activities
2
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)
0.67
QED
0
Ro5 Violations
9
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 -0.86

Activity Summary

IC50 1 meas. best 6.41
Kd 1 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 Kd 7.55 7.55 28.0 1
Cathepsin S
CHEMBL2954
 IC50 6.41 6.41 387.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S Kd = 28.0 nM 7.55 Equilibrium dissociation constant determined using fluorescence based competitiv... 12459015
Cathepsin S IC50 = 387.0 nM 6.41 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