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Compound Detail

CHEMBL123200

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CC(=O)CN1CCN(c2ccc(-c3cccc(C(CC(C)C)C(=O)NCC#N)c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123200
Phase Preclinical
Structure Type MOL
InChI Key VERRQZHHHXASLV-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
3.83
ALogP
5
HBA
1
HBD
76.4
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 C27H34N4O2
MW 446.60
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.07

Activity Summary

IC50 5 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 8.0 8.0 10.0 1
Bos taurus
CHEMBL613489
 IC50 6.92 6.92 121.0 1
Cathepsin B
CHEMBL4072
 IC50 6.26 6.26 550.0 1
Procathepsin L
CHEMBL3837
 IC50 5.67 5.67 2163.0 1
Cathepsin S
CHEMBL2954
 IC50 5.63 5.63 2364.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 10.0 nM 8.0 In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg... 12904076
Bos taurus IC50 = 121.0 nM 6.92 In vitro Bone resorption; measuring degradation of bovine bone by isolated osteo... 12904076
Cathepsin B IC50 = 550.0 nM 6.26 In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg... 12904076
Procathepsin L IC50 = 2163.0 nM 5.67 In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg... 12904076
Cathepsin S IC50 = 2364.0 nM 5.63 In vitro inhibitory activity against human cathepsin S, 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