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Compound Detail

CHEMBL3342184

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CN(Cc1ccccc1)C(=O)CN(C#N)NC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342184
Phase Preclinical
Structure Type MOL
InChI Key LHJKRUYOLRIDGD-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
1.87
ALogP
5
HBA
1
HBD
85.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22N4O3
MW 318.38
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.30

Activity Summary

Ki 4 meas. best 9.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 Ki 9.75 9.75 0.2 1
Cathepsin B
CHEMBL4072
 Ki 9.34 9.34 0.5 1
Procathepsin L
CHEMBL3837
 Ki 6.64 6.64 228.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S Ki = 0.176 nM 9.75 Inhibition of human cathepsin S using Z-Phe-Arg-AMC fluorogenic substrate fluoro... 25313316
Cathepsin B Ki = 0.459 nM 9.34 Inhibition of human cathepsin B using Z-Arg-Arg-pNA chromogenic substrate fluoro... 25313316
Procathepsin L Ki = 228.0 nM 6.64 Inhibition of human cathepsin L using Z-Phe-Arg-pNA chromogenic substrate fluoro... 25313316

Literature References

PubMed DOI Target Context # Activities
25313316 10.1021/ml500238q Cathepsin S 2
25313316 10.1021/ml500238q Cathepsin D 2
25313316 10.1021/ml500238q Procathepsin L 1
25313316 10.1021/ml500238q Cathepsin B 1

Data from ChEMBL 36 via Core Engine