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Compound Detail

CHEMBL4126172

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CC(C)C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)NCC#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126172
Phase Preclinical
Structure Type MOL
InChI Key YLGLXVDHNPHGMY-ZDUSSCGKSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

341.3
MW (Da)
2.49
ALogP
3
HBA
2
HBD
82.0
PSA (Ų)
0.78
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 C16H18F3N3O2
MW 341.33
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.31

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin L
CHEMBL4295862
 IC50 6.92 6.92 120.0 1
Procathepsin L
CHEMBL3837
 IC50 6.5 6.5 320.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.6167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin L IC50 = 120.0 nM 6.92 Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincu... 29650289
Procathepsin L IC50 = 320.0 nM 6.5 Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 ... 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
29650289 10.1016/j.bmcl.2018.03.020 ADMET 1

Data from ChEMBL 36 via Core Engine