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Compound Detail

CHEMBL282846

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C[C@H](NP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282846
Phase Preclinical
Structure Type MOL
InChI Key XSPSHVZTVUMHEX-YJBOKZPZSA-N
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
3.31
ALogP
5
HBA
2
HBD
105.2
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 C20H23N2O6P
MW 418.39
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.28

Activity Summary

Ki 1 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 Ki 4.38 4.38 42000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 528.0 hr -
T1/2 576.0 hr -
T1/2 384.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme Ki = 42000.0 nM 4.38 Inhibition of Angiotensin I converting enzyme from rabbit lungs at pH 7.5 2995664

Literature References

PubMed DOI Target Context # Activities
2995664 10.1021/jm00148a008 ADMET 5
2995664 10.1021/jm00148a008 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine