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Compound Detail

CHEMBL4128058

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CN(C)CCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128058
Phase Preclinical
Structure Type MOL
InChI Key XWTGZBUGLVBBFI-HNNXBMFYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
1.30
ALogP
4
HBA
2
HBD
85.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23FN4O2
MW 334.40
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.26

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin L
CHEMBL4295862
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin L IC50 = 14000.0 nM 4.85 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