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Compound Detail

CHEMBL80779

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C[C@H](NC(CCc1cccc2ccccc12)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL80779
Phase Preclinical
Structure Type MOL
InChI Key CTHFSMGTKMPAKM-CJESRSHOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
2.28
ALogP
4
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 C22H26N2O5
MW 398.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.21

Activity Summary

IC50 1 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 8.96 8.96 1.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 1.096 nM 8.96 Inhibitory activity against angiotensin converting enzyme (ACE) 8360884

Literature References

PubMed DOI Target Context # Activities
8360884 10.1021/jm00068a017 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine