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Compound Detail

CHEMBL4520585

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CN(CC(=O)CF)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520585
Phase Preclinical
Structure Type MOL
InChI Key PNKSUWWDEJNUPG-QFIPXVFZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.18
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23FN2O3
MW 406.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteine protease ATG4B
CHEMBL1741221
 IC50 6.89 6.785 130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteine protease ATG4B IC50 = 130.0 nM 6.89 Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTR... 27563406
Cysteine protease ATG4B IC50 = 210.0 nM 6.68 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