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Compound Detail

CHEMBL5596746

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C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)c2cc(C(F)(F)F)nn2C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5596746
Phase Preclinical
Structure Type MOL
InChI Key LWDPOONNVBXPDZ-UWVGGRQHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
1.46
ALogP
5
HBA
1
HBD
91.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18F3N5O2
MW 369.35
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.24

Activity Summary

Ki 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 Ki 7.3 7.3 50.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K Ki = 50.12 nM 7.3 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