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Compound Detail

CHEMBL5597252

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C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597252
Phase Preclinical
Structure Type MOL
InChI Key LZDWDNKKPLZLCC-JSGCOSHPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
1.71
ALogP
3
HBA
1
HBD
73.2
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3O2
MW 297.36
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.79

Activity Summary

Ki 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K Ki = 6309.57 nM 5.2 Binding affinity to human Cathepsin K assessed as inhibition constant 39002936

Literature References

PubMed DOI Target Context # Activities
39002936 10.1016/j.bmcl.2024.129887 Cathepsin B 1
39002936 10.1016/j.bmcl.2024.129887 Cathepsin K 1
39002936 10.1016/j.bmcl.2024.129887 Procathepsin L 1
39002936 10.1016/j.bmcl.2024.129887 Cathepsin S 1

Data from ChEMBL 36 via Core Engine