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Compound Detail

CHEMBL1907755

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CC(SC(CCc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1907755
Phase Preclinical
Structure Type MOL
InChI Key YUDBOKPHDYWHTN-SIDSJNRISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.44
ALogP
4
HBA
2
HBD
94.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29NO5S
MW 419.54
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.11

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 140.0 nM 6.85 In vitro inhibitory activity against Angiotensin I converting enzyme from unpuri... 2993618

Literature References

PubMed DOI Target Context # Activities
2993618 10.1021/jm00147a030 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine