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Compound Detail

CHEMBL30441

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C[C@H](NP(=O)(CCc1ccccc1)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30441
Phase Preclinical
Structure Type MOL
InChI Key PJJLAARCNXDCQT-NTUPXMOSSA-N
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
3.55
ALogP
4
HBA
2
HBD
95.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N2O5P
MW 430.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.26

Activity Summary

Ki 1 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 Ki 4.26 4.26 55000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 504.0 hr -
T1/2 744.0 hr -
T1/2 912.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme Ki = 55000.0 nM 4.26 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