Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4126455

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(C)c1cccc(C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)NCC#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126455
Phase Preclinical
Structure Type MOL
InChI Key LGONMMAJGRFDCA-IBGZPJMESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
2.67
ALogP
4
HBA
3
HBD
102.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O3
MW 379.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.75

Activity Summary

IC50 2 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Procathepsin L
CHEMBL3837
 IC50 7.04 7.04 92.0 1
Cathepsin L
CHEMBL4295862
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Procathepsin L IC50 = 92.0 nM 7.04 Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 ... 29650289
Cathepsin L IC50 = 1200.0 nM 5.92 Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincu... 29650289

Literature References

PubMed DOI Target Context # Activities
29650289 10.1016/j.bmcl.2018.03.020 Cathepsin L 1
29650289 10.1016/j.bmcl.2018.03.020 Procathepsin L 1
29650289 10.1016/j.bmcl.2018.03.020 Unchecked 1

Data from ChEMBL 36 via Core Engine