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Compound Detail

CHEMBL3221959

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COC(=O)C(CC(C)C)C(=O)N[C@@H](CO)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3221959
Phase Preclinical
Structure Type MOL
InChI Key QEMQNAQGXUOZQK-MQWKRIRWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

261.3
MW (Da)
-0.62
ALogP
5
HBA
3
HBD
112.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H19NO6
MW 261.27
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.50

Activity Summary

IC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neprilysin
CHEMBL1944
 IC50 4.3 4.3 50118.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neprilysin IC50 = 50118.72 nM 4.3 Inhibition of human NEP using N-Dansyl-D-Ala-Gly-p-nitro-Phe-Gly as substrate pr... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD00287F Neprilysin 1

Data from ChEMBL 36 via Core Engine