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Compound Detail

CHEMBL114658

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CC1(C)CCCC(NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114658
Phase Preclinical
Structure Type MOL
InChI Key YRSVDSQRGBYVIY-LOACHALJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
1.89
ALogP
4
HBA
3
HBD
86.7
PSA (Ų)
0.66
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 C19H26N2O4S
MW 378.49
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.03

Activity Summary

IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 7.92 7.92 12.0 1
Neprilysin
CHEMBL3369
 IC50 7.2 7.2 63.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 12.0 nM 7.92 Inhibitory activity against angiotensin I converting enzyme (ACE) 10669559
Neprilysin IC50 = 63.0 nM 7.2 Inhibitory activity against Endopeptidase 10669559

Literature References

PubMed DOI Target Context # Activities
10669559 10.1021/jm990412m Angiotensin-converting enzyme 1
10669559 10.1021/jm990412m Neprilysin 1

Data from ChEMBL 36 via Core Engine