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Compound Detail

CHEMBL149523

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CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149523
Phase Preclinical
Structure Type MOL
InChI Key NUNZKHGTGVEOGX-MJGOQNOKSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
2.32
ALogP
5
HBA
2
HBD
103.7
PSA (Ų)
0.62
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 C21H29ClN4O4
MW 436.94
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 8.05
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 8.05 8.05 9.0 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 = 9.0 nM 8.05 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