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Compound Detail

CHEMBL16779

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O=C(O)CNC(=O)C(CC(=O)NO)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16779
Phase Preclinical
Structure Type MOL
InChI Key BJIUVEHHZIJOGS-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
-0.06
ALogP
4
HBA
4
HBD
115.7
PSA (Ų)
0.41
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 C13H16N2O5
MW 280.28
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.06

Activity Summary

IC50 10 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neprilysin
CHEMBL1944
 IC50 8.85 8.85 1.4 1
Neprilysin
CHEMBL3369
 IC50 8.85 8.85 1.4 1
Neprilysin
CHEMBL3768
 IC50 8.85 8.85 1.4 2
Aminopeptidase N
CHEMBL2590
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 IC50 8.68 7.435 2.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neprilysin IC50 = 1.4 nM 8.85 In vitro inhibition of enkephalinase purified from rat kidney. 3897541
Neprilysin IC50 = 1.4 nM 8.85 Inhibitory potency against neutral endopeptidase 1348542
Neprilysin IC50 = 1.4 nM 8.85 Inhibition of [3H]Ala2-Leu-enkephalin binding to Neutral endopeptidase (NEP) 2900898
Neprilysin IC50 = 1.4 nM 8.85 Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-A... 2738884
Aminopeptidase N IC50 = 2.0 nM 8.7 Inhibitory activity against rabbit kidney aminopeptidase using 10 nM of [3H]Leu-... 3897541
Unchecked IC50 = 2.1 nM 8.68 Inhibitory activity against rat brain Dipeptidyl aminopeptidase using 10 nM of [... 3897541
Unchecked IC50 = 21.0 nM 7.68 Inhibition of [3H]Leu-enkephalin binding to Dipeptidyl aminopeptidase (DAP) 2900898
Unchecked IC50 = 21.0 nM 7.68 Inhibition of dipeptidyl amino peptidase activity in rat brain with 10 nM [3H]Le... 2738884
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of [3H]Leu-enkephalin binding to aminopeptidase 2900898

Literature References

PubMed DOI Target Context # Activities
2900898 10.1021/jm00117a025 Unchecked 2
3897541 10.1021/jm00147a007 Neprilysin 1
3897541 10.1021/jm00147a007 Unchecked 1
3897541 10.1021/jm00147a007 Aminopeptidase N 1
1348542 10.1021/jm00085a013 Neprilysin 1
2900898 10.1021/jm00117a025 Neprilysin 1
2738884 10.1021/jm00127a017 Neprilysin 1
2738884 10.1021/jm00127a017 Aminopeptidase N 1
2738884 10.1021/jm00127a017 Unchecked 1

Data from ChEMBL 36 via Core Engine