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Compound Detail

CHEMBL4566679

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COc1ccc2ccccc2c1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)CF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4566679
Phase Preclinical
Structure Type MOL
InChI Key WIQKUDDSUKQCJG-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.84
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23FN2O4
MW 422.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.38

Activity Summary

IC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteine protease ATG4B
CHEMBL1741221
 IC50 5.32 5.32 4790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteine protease ATG4B IC50 = 4790.0 nM 5.32 Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincub... 27563406

Literature References

PubMed DOI Target Context # Activities
27563406 10.1021/acsmedchemlett.6b00208 Cysteine protease ATG4B 2
27563406 10.1021/acsmedchemlett.6b00208 HEK-293T 1

Data from ChEMBL 36 via Core Engine