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Compound Detail

CHEMBL3093936

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CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093936
Phase Preclinical
Structure Type MOL
InChI Key TVMZJVODJJLVJA-OCCSQVGLSA-N
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

395.9
MW (Da)
1.28
ALogP
5
HBA
1
HBD
107.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClN3O4S
MW 395.87
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.13

Activity Summary

IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin S
CHEMBL2954
 IC50 9.0 9.0 1.0 1
Cathepsin S
CHEMBL4098
 IC50 8.7 8.7 2.0 1
A20
CHEMBL613850
 IC50 7.72 7.72 19.0 1
Procathepsin L
CHEMBL3837
 IC50 4.53 4.53 29700.0 1
Cathepsin B
CHEMBL4072
 IC50 4.32 4.32 47600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 29.0 mL.min-1.kg-1 Mus musculus
F 53.0 % Mus musculus
T1/2 0.5 hr Mus musculus
T1/2 0.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin S IC50 = 1.0 nM 9.0 Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mi... 24224654
Cathepsin S IC50 = 2.0 nM 8.7 Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mi... 24224654
A20 IC50 = 19.0 nM 7.72 Inhibition of ovalbumin-induced antigen presentation in mouse A20 cells treated ... 24224654
Procathepsin L IC50 = 29700.0 nM 4.53 Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mi... 24224654
Cathepsin B IC50 = 47600.0 nM 4.32 Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mi... 24224654

Literature References

PubMed DOI Target Context # Activities
24224654 10.1021/jm401528k Mus musculus 9
24224654 10.1021/jm401528k Plasma 2
24224654 10.1021/jm401528k Cathepsin S 2
24224654 10.1021/jm401528k Cathepsin B 1
24224654 10.1021/jm401528k Procathepsin L 1
24224654 10.1021/jm401528k A20 1
24224654 10.1021/jm401528k Cathepsin K 1

Data from ChEMBL 36 via Core Engine