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Compound Detail

CHEMBL4130249

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CC(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)NC1(C#N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4130249
Phase Preclinical
Structure Type MOL
InChI Key OMYBZQPKLXWLLC-AWEZNQCLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
2.14
ALogP
3
HBA
2
HBD
82.0
PSA (Ų)
0.84
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 C17H20FN3O2
MW 317.36
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.10

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Procathepsin L
CHEMBL3837
 IC50 6.85 6.85 140.0 1
Cathepsin L
CHEMBL4295862
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Procathepsin L IC50 = 140.0 nM 6.85 Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 ... 29650289
Cathepsin L IC50 = 400.0 nM 6.4 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