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Compound Detail

CHEMBL122879

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CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)O)CC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122879
Phase Preclinical
Structure Type MOL
InChI Key NTKXMIPSJBNQQD-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
4.02
ALogP
5
HBA
2
HBD
79.6
PSA (Ų)
0.55
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 C28H38N4O2
MW 462.64
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.90

Activity Summary

IC50 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 8.22 8.22 6.0 1
Bos taurus
CHEMBL613489
 IC50 6.85 6.85 142.0 1
Cathepsin B
CHEMBL4072
 IC50 5.2 5.2 6369.0 1
Procathepsin L
CHEMBL3837
 IC50 5.02 5.02 9546.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 6.0 nM 8.22 In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg... 12904076
Bos taurus IC50 = 142.0 nM 6.85 In vitro Bone resorption; measuring degradation of bovine bone by isolated osteo... 12904076
Cathepsin B IC50 = 6369.0 nM 5.2 In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg... 12904076
Procathepsin L IC50 = 9546.0 nM 5.02 In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg... 12904076

Literature References

PubMed DOI Target Context # Activities
12904076 10.1021/jm0301078 Cathepsin K 1
12904076 10.1021/jm0301078 Procathepsin L 1
12904076 10.1021/jm0301078 Cathepsin S 1
12904076 10.1021/jm0301078 Cathepsin B 1
12904076 10.1021/jm0301078 Bos taurus 1

Data from ChEMBL 36 via Core Engine