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Compound Detail

CHEMBL123227

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

Basic Information

ChEMBL ID CHEMBL123227
Phase Preclinical
Structure Type MOL
InChI Key YGUVOOUQYJTATD-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

404.6
MW (Da)
3.87
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N4O
MW 404.56
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.04

Activity Summary

IC50 5 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 8.1 8.1 8.0 1
Bos taurus
CHEMBL613489
 IC50 7.11 7.11 78.0 1
Cathepsin S
CHEMBL2954
 IC50 5.77 5.77 1695.0 1
Cathepsin B
CHEMBL4072
 IC50 5.42 5.42 3843.0 1
Procathepsin L
CHEMBL3837
 IC50 5.33 5.33 4641.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 8.0 nM 8.1 In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg... 12904076
Bos taurus IC50 = 78.0 nM 7.11 In vitro Bone resorption; measuring degradation of bovine bone by isolated osteo... 12904076
Cathepsin S IC50 = 1695.0 nM 5.77 In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg... 12904076
Cathepsin B IC50 = 3843.0 nM 5.42 In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg... 12904076
Procathepsin L IC50 = 4641.0 nM 5.33 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