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Compound Detail

CHEMBL4443565

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O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443565
Phase Preclinical
Structure Type MOL
InChI Key BJTHOWFGFBIACU-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
3.62
ALogP
4
HBA
3
HBD
112.9
PSA (Ų)
0.52
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 C21H20F3NO6
MW 439.39
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neprilysin
CHEMBL1944
 IC50 6.67 6.67 212.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neprilysin IC50 = 212.0 nM 6.67 Inhibition of recombinant human NEP expressed in insect cells preincubated for 1... 32071687

Literature References

PubMed DOI Target Context # Activities
32071687 10.1021/acsmedchemlett.9b00578 Neprilysin 1

Data from ChEMBL 36 via Core Engine