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Compound Detail

CHEMBL4590201

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O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4590201
Phase Preclinical
Structure Type MOL
InChI Key YGHHDWRITNGHCH-KRWDZBQOSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
1.68
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.77
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 C19H19FN2O3
MW 342.37
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.45

Activity Summary

IC50 4 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain1/2
CHEMBL3038466
 IC50 6.22 6.22 600.0 1
Cathepsin B
CHEMBL4072
 IC50 6.16 6.16 700.0 1
Cysteine protease ATG4B
CHEMBL1741221
 IC50 5.92 5.755 1210.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain1/2 IC50 = 600.0 nM 6.22 Inhibition of calpain (unknown origin) using calpain substrate preincubated for ... 27563406
Cathepsin B IC50 = 700.0 nM 6.16 Inhibition of recombinant human cathepsin B (332 residues) expressed in CHO cell... 27563406
Cysteine protease ATG4B IC50 = 1210.0 nM 5.92 Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincub... 27563406
Cysteine protease ATG4B IC50 = 2570.0 nM 5.59 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 Caspase-7 1
27563406 10.1021/acsmedchemlett.6b00208 Matrix metalloproteinase-9 1
27563406 10.1021/acsmedchemlett.6b00208 Stromelysin-1 1
27563406 10.1021/acsmedchemlett.6b00208 Interstitial collagenase 1
27563406 10.1021/acsmedchemlett.6b00208 Endothelin-converting enzyme 1 1
27563406 10.1021/acsmedchemlett.6b00208 Angiotensin-converting enzyme 1
27563406 10.1021/acsmedchemlett.6b00208 Calpain1/2 1
27563406 10.1021/acsmedchemlett.6b00208 Cathepsin B 1
27563406 10.1021/acsmedchemlett.6b00208 Caspase-9 1
27563406 10.1021/acsmedchemlett.6b00208 Caspase-8 1
27563406 10.1021/acsmedchemlett.6b00208 Caspase-3 1
27563406 10.1021/acsmedchemlett.6b00208 Caspase-2 1
27563406 10.1021/acsmedchemlett.6b00208 20S proteasome 1
27563406 10.1021/acsmedchemlett.6b00208 Neutrophil elastase 1
27563406 10.1021/acsmedchemlett.6b00208 Tryptase beta-2 1
27563406 10.1021/acsmedchemlett.6b00208 Cathepsin G 1
27563406 10.1021/acsmedchemlett.6b00208 Cathepsin D 1
27563406 10.1021/acsmedchemlett.6b00208 HEK-293T 1

Data from ChEMBL 36 via Core Engine