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Compound Detail

CHEMBL299639

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O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299639
Phase Preclinical
Structure Type MOL
InChI Key TYXFDFMUHPWCDX-WMZOPIPTSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
2.08
ALogP
4
HBA
3
HBD
86.7
PSA (Ų)
0.65
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 C21H22N2O4S
MW 398.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.43

Activity Summary

IC50 10 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neprilysin
CHEMBL1944
 IC50 8.22 8.215 6.0 4
Neprilysin
CHEMBL3369
 IC50 8.22 8.22 6.0 1
Angiotensin-converting enzyme
CHEMBL1808
 IC50 7.92 7.92 12.0 4
Angiotensin-converting enzyme
CHEMBL4074
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neprilysin IC50 = 6.0 nM 8.22 In vitro inhibitory activity against neutral endopeptidase (NEP) was determined -
Neprilysin IC50 = 6.0 nM 8.22 Inhibition of Neutral Endopeptidase (NEP) -
Neprilysin IC50 = 6.0 nM 8.22 In vitro inhibition of purified rat kidney Neutral endopeptidase. 8558518
Neprilysin IC50 = 6.1 nM 8.21 Tested in vitro for inhibition of neutral endopeptidase (NEP) -
Neprilysin IC50 = 6.1 nM 8.21 Inhibition of neutral endopeptidase (unknown origin) 27690430
Angiotensin-converting enzyme IC50 = 12.0 nM 7.92 Tested in vitro for inhibition of Angiotensin converting enzyme (ACE) -
Angiotensin-converting enzyme IC50 = 12.0 nM 7.92 In vitro inhibitory activity against angiotensin converting enzyme (ACE) in rat ... -
Angiotensin-converting enzyme IC50 = 12.0 nM 7.92 Inhibition of Angiotensin I converting enzyme -
Angiotensin-converting enzyme IC50 = 12.0 nM 7.92 In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung... 8558518
Angiotensin-converting enzyme IC50 = 12.0 nM 7.92 Inhibition of angiotensin-converting enzyme (unknown origin) 27690430

Literature References

PubMed DOI Target Context # Activities
27690430 10.1021/acs.jmedchem.6b01029 Angiotensin-converting enzyme 2
- 10.1016/S0960-894X(01)80372-3 Neprilysin 1
- 10.1016/S0960-894X(01)80372-3 Angiotensin-converting enzyme 1
- 10.1016/S0960-894X(01)80372-3 Rattus norvegicus 1
- 10.1016/S0960-894X(01)80562-X Neprilysin 1
- 10.1016/S0960-894X(01)80562-X Angiotensin-converting enzyme 1
- 10.1016/S0960-894X(01)80562-X Rattus norvegicus 1
- 10.1016/S0960-894X(01)80373-5 Neprilysin 1
- 10.1016/S0960-894X(01)80373-5 Angiotensin-converting enzyme 1
- 10.1016/S0960-894X(01)80373-5 Rattus norvegicus 1
8558518 10.1021/jm950677a Neprilysin 1
8558518 10.1021/jm950677a Angiotensin-converting enzyme 1
8558518 10.1021/jm950677a Rattus norvegicus 1
27690430 10.1021/acs.jmedchem.6b01029 Neprilysin 1

Data from ChEMBL 36 via Core Engine