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Compound Detail

CHEMBL5559371

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CN1C(=O)[C@H](CCc2ccccc2)NC(=O)COCCOCCOc2ccc(F)cc2CN1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5559371
Phase Preclinical
Structure Type MOL
InChI Key DWHRYSZDGOIMFF-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

484.5
MW (Da)
2.03
ALogP
7
HBA
1
HBD
104.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29FN4O5
MW 484.53
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.58

Activity Summary

Ki 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 Ki 6.18 6.18 662.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S Ki = 662.0 nM 6.18 Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate inc... 38753594

Literature References

PubMed DOI Target Context # Activities
38753594 10.1021/acs.jmedchem.4c00053 Replicase polyprotein 1ab 3
38753594 10.1021/acs.jmedchem.4c00053 Procathepsin L 2
38753594 10.1021/acs.jmedchem.4c00053 Cathepsin B 2
38753594 10.1021/acs.jmedchem.4c00053 Cathepsin S 2

Data from ChEMBL 36 via Core Engine