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Compound Detail

CHEMBL2052008

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

Basic Information

ChEMBL ID CHEMBL2052008
Phase Preclinical
Structure Type MOL
InChI Key ABBSOQIXYPZCKO-JBLDHEPKSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
1.93
ALogP
3
HBA
3
HBD
66.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19NO3S
MW 281.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.08

Activity Summary

Ki 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neprilysin
CHEMBL1944
 Ki 9.15 8.81 0.7 4
Angiotensin-converting enzyme
CHEMBL2994
 Ki 8.35 7.5675 4.5 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neprilysin Ki = 0.7 nM 9.15 In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]... 8164250
Neprilysin Ki = 1.7 nM 8.77 In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]... 8164250
Neprilysin Ki = 2.1 nM 8.68 In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]... 8164250
Neprilysin Ki = 2.3 nM 8.64 In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]... 8164250
Angiotensin-converting enzyme Ki = 4.5 nM 8.35 Inhibitory potency against angiotensin converting enzyme by displacement of [3H]... 8164250
Angiotensin-converting enzyme Ki = 16.0 nM 7.8 Inhibitory potency against angiotensin converting enzyme by displacement of [3H]... 8164250
Angiotensin-converting enzyme Ki = 80.0 nM 7.1 Inhibitory potency against angiotensin converting enzyme by displacement of [3H]... 8164250
Angiotensin-converting enzyme Ki = 95.0 nM 7.02 Inhibitory potency against angiotensin converting enzyme by displacement of [3H]... 8164250

Literature References

PubMed DOI Target Context # Activities
8164250 10.1021/jm00034a005 Neprilysin 4
8164250 10.1021/jm00034a005 Angiotensin-converting enzyme 4

Data from ChEMBL 36 via Core Engine