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Compound Detail

CHEMBL305443

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NCCCC[C@H](OP(=O)(O)CCCCc1cccnc1)C(=O)N1CCC[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305443
Phase Preclinical
Structure Type MOL
InChI Key WTYROLQJELVKOU-ROUUACIJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
2.18
ALogP
6
HBA
3
HBD
143.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32N3O6P
MW 441.47
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.01

Activity Summary

IC50 1 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 7.03 7.03 94.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 94.0 nM 7.03 In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippu... 3336020

Literature References

PubMed DOI Target Context # Activities
3336020 10.1021/jm00396a033 Rattus norvegicus 2
3336020 10.1021/jm00396a033 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine