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Compound Detail

CHEMBL68128

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CC(C)C(CC(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL68128
Phase Preclinical
Structure Type MOL
InChI Key BVOSNWUHKBINDI-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
1.45
ALogP
4
HBA
5
HBD
131.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O5
MW 361.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.17

Activity Summary

IC50 7 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neprilysin
CHEMBL3768
 IC50 8.3 7.7425 5.0 4
Endothelin-converting enzyme 1
CHEMBL4791
 IC50 7.77 7.585 17.0 2
Thermolysin
CHEMBL3392
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neprilysin IC50 = 5.0 nM 8.3 Inhibitory activity against Leu-enkeph of Neutral endopeptidase 7783143
Endothelin-converting enzyme 1 IC50 = 17.0 nM 7.77 Inhibitory activity against human bronchiolar smooth muscle Endothelin-convertin... 7783143
Neprilysin IC50 = 18.0 nM 7.75 Inhibitory activity against Leu-enkeph of Neutral endopeptidase 7783143
Neprilysin IC50 = 30.0 nM 7.52 Inhibitory activity against big ET-1 of Neutral endopeptidase 7783143
Endothelin-converting enzyme 1 IC50 = 40.0 nM 7.4 Inhibitory activity against human bronchiolar smooth muscle Endothelin-convertin... 7783143
Neprilysin IC50 = 40.0 nM 7.4 Inhibitory activity against big ET-1 of Neutral endopeptidase 7783143
Thermolysin IC50 = 2000.0 nM 5.7 Inhibitory activity against thermolysin with 0.5 uM [Leu5]-enkephalin (NEN) 7783143

Literature References

PubMed DOI Target Context # Activities
7783143 10.1021/jm00012a011 Neprilysin 4
7783143 10.1021/jm00012a011 Endothelin-converting enzyme 1 2
7783143 10.1021/jm00012a011 Thermolysin 1

Data from ChEMBL 36 via Core Engine