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Compound Detail

CHEMBL406430

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CC(=O)SCC(C)C(=O)N(CC(=O)O)C1CCC2CC1C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL406430
Phase Preclinical
Structure Type MOL
InChI Key KXRIOZZBVJVHQC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

341.5
MW (Da)
2.64
ALogP
4
HBA
1
HBD
74.7
PSA (Ų)
0.80
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 C17H27NO4S
MW 341.47
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.61

Activity Summary

IC50 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 7.35 7.35 45.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 45.0 nM 7.35 In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme... 2981324

Literature References

PubMed DOI Target Context # Activities
2981324 10.1021/jm00379a013 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine