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Compound Detail

CHEMBL110925

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CC(NC(CCC(=O)Nc1ccc(I)cc1)C(=O)O)C(=O)N1CCCC1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110925
Phase Preclinical
Structure Type MOL
InChI Key AMUOMYNSVLFGSU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

517.3
MW (Da)
1.52
ALogP
5
HBA
4
HBD
136.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24IN3O6
MW 517.32
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 9.1 9.1 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 0.7943 nM 9.1 Inhibition of angiotensin I converting enzyme in silico 9379435

Literature References

PubMed DOI Target Context # Activities
9379435 10.1021/jm970211n Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine