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Compound Detail

CHEMBL416979

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CSCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416979
Phase Preclinical
Structure Type MOL
InChI Key AOIGNBXQHAONIJ-STQMWFEESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
1.21
ALogP
5
HBA
3
HBD
106.9
PSA (Ų)
0.63
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 C17H22N2O5S
MW 366.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 8.19 8.19 6.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 6.5 nM 8.19 In vitro inhibitory activity against Angiotensin I converting enzyme 2999394

Literature References

PubMed DOI Target Context # Activities
2999394 10.1021/jm00149a010 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine