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Compound Detail

CHEMBL2371228

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CCC[C@H](NCC(=O)N1C2CCCCC2C[C@H]1C(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2371228
Phase Preclinical
Structure Type MOL
InChI Key JTWNCDACYCOZMD-MVKMKZAISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
1.07
ALogP
4
HBA
3
HBD
106.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H26N2O5
MW 326.39
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.11

Activity Summary

IC50 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 1.9 nM 8.72 In vitro activity against angiotensin I converting enzyme especially against Hip... 1995891

Literature References

PubMed DOI Target Context # Activities
1995891 10.1021/jm00106a030 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine