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Compound Detail

CHEMBL123178

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

Basic Information

ChEMBL ID CHEMBL123178
Phase Preclinical
Structure Type MOL
InChI Key ZLPAZVDKFDGTOW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
3.53
ALogP
4
HBA
1
HBD
87.0
PSA (Ų)
0.74
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 C21H24N2O3S
MW 384.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin K
CHEMBL268
 IC50 5.91 5.91 1227.0 1
Cathepsin S
CHEMBL2954
 IC50 5.18 5.18 6623.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin K IC50 = 1227.0 nM 5.91 In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg... 12904076
Cathepsin S IC50 = 6623.0 nM 5.18 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

Data from ChEMBL 36 via Core Engine