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Compound Detail

CHEMBL123291

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

Basic Information

ChEMBL ID CHEMBL123291
Phase Preclinical
Structure Type MOL
InChI Key WNBYROIOFHRCHS-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
3.24
ALogP
5
HBA
2
HBD
79.6
PSA (Ų)
0.59
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 C26H34N4O2
MW 434.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

IC50 4 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 7.92 7.92 12.0 1
Procathepsin L
CHEMBL3837
 IC50 6.85 6.85 140.0 1
Cathepsin S
CHEMBL2954
 IC50 6.21 6.21 609.0 1
Cathepsin B
CHEMBL4072
 IC50 5.48 5.48 3343.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 12.0 nM 7.92 In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg... 12904076
Procathepsin L IC50 = 140.0 nM 6.85 In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg... 12904076
Cathepsin S IC50 = 609.0 nM 6.21 In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg... 12904076
Cathepsin B IC50 = 3343.0 nM 5.48 In vitro inhibitory activity against human cathepsin B, 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

Data from ChEMBL 36 via Core Engine