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Compound Detail

CHEMBL123038

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CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CCNCC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123038
Phase Preclinical
Structure Type MOL
InChI Key PVDTVYASYPQHGI-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.59
ALogP
3
HBA
2
HBD
64.9
PSA (Ų)
0.68
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 C25H31N3O
MW 389.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.47

Activity Summary

IC50 5 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.75 7.75 18.0 1
Bos taurus
CHEMBL613489
 IC50 6.31 6.31 489.0 1
Cathepsin B
CHEMBL4072
 IC50 5.97 5.97 1075.0 1
Cathepsin S
CHEMBL2954
 IC50 5.85 5.85 1421.0 1
Procathepsin L
CHEMBL3837
 IC50 5.56 5.56 2755.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 18.0 nM 7.75 In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg... 12904076
Bos taurus IC50 = 489.0 nM 6.31 In vitro Bone resorption; measuring degradation of bovine bone by isolated osteo... 12904076
Cathepsin B IC50 = 1075.0 nM 5.97 In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg... 12904076
Cathepsin S IC50 = 1421.0 nM 5.85 In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg... 12904076
Procathepsin L IC50 = 2755.0 nM 5.56 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