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Compound Detail

CHEMBL160985

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CC(=O)SCC(C)C(=O)N(C1CC1)C(C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL160985
Phase Preclinical
Structure Type MOL
InChI Key CRDMFZWREHGQQK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
1.37
ALogP
4
HBA
1
HBD
74.7
PSA (Ų)
0.79
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 C12H19NO4S
MW 273.35
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness -0.29

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 220.0 nM 6.66 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