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Compound Detail

CHEMBL4527514

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O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4527514
Phase Preclinical
Structure Type MOL
InChI Key XOLRSMWMYMTMAP-SFHVURJKSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
1.45
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN2O4
MW 372.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cysteine protease ATG4B
CHEMBL1741221
 IC50 5.04 4.75 9130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cysteine protease ATG4B IC50 = 9130.0 nM 5.04 Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincub... 27563406
Cysteine protease ATG4B IC50 = 34300.0 nM 4.46 Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTR... 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