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Compound Detail

CHEMBL4126611

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N#CCNC(=O)[C@H](Cc1cccc(O)c1)NC(=O)c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126611
Phase Preclinical
Structure Type MOL
InChI Key CIPOOLZFAFCOLW-INIZCTEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.39
ALogP
4
HBA
3
HBD
102.2
PSA (Ų)
0.66
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 C19H16F3N3O3
MW 391.35
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.92

Activity Summary

IC50 2 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Procathepsin L
CHEMBL3837
 IC50 7.38 7.38 42.0 1
Cathepsin L
CHEMBL4295862
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Procathepsin L IC50 = 42.0 nM 7.38 Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 ... 29650289
Cathepsin L IC50 = 1400.0 nM 5.85 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