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Compound Detail

CHEMBL122812

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CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CNCCN3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122812
Phase Preclinical
Structure Type MOL
InChI Key FIFIFHHKQXWADB-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.36
ALogP
4
HBA
3
HBD
77.0
PSA (Ų)
0.63
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 C24H30N4O
MW 390.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.36

Activity Summary

IC50 6 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.24 6.955 58.0 2
Procathepsin L
CHEMBL3837
 IC50 6.47 6.47 338.0 1
Cathepsin S
CHEMBL2954
 IC50 6.28 6.28 521.0 1
Cathepsin B
CHEMBL4072
 IC50 5.9 5.9 1249.0 1
Bos taurus
CHEMBL613489
 IC50 5.31 5.31 4870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 58.0 nM 7.24 In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg... 12904076
Cathepsin K IC50 = 216.0 nM 6.67 In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg... 12904076
Procathepsin L IC50 = 338.0 nM 6.47 In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg... 12904076
Cathepsin S IC50 = 521.0 nM 6.28 In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg... 12904076
Cathepsin B IC50 = 1249.0 nM 5.9 In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg... 12904076
Bos taurus IC50 = 4870.0 nM 5.31 In vitro Bone resorption; measuring degradation of bovine bone by isolated osteo... 12904076

Literature References

PubMed DOI Target Context # Activities
12904076 10.1021/jm0301078 Cathepsin K 2
12904076 10.1021/jm0301078 Procathepsin L 2
12904076 10.1021/jm0301078 Cathepsin S 2
12904076 10.1021/jm0301078 Cathepsin B 2
12904076 10.1021/jm0301078 Bos taurus 1

Data from ChEMBL 36 via Core Engine