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Compound Detail

CHEMBL570953

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O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL570953
Phase Preclinical
Structure Type MOL
InChI Key ZPFSKFCSVXPMBD-PFESQZPFSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

711.7
MW (Da)
5.78
ALogP
8
HBA
5
HBD
188.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H38N3O9P
MW 711.71
Aromatic Rings 5
Heavy Atoms 51
NP-Likeness -0.26

Activity Summary

Ki 12 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 Ki 9.19 8.3671 0.7 7
Endothelin-converting enzyme 1
CHEMBL4791
 Ki 7.85 7.85 14.0 1
Unchecked
CHEMBL612545
 Ki 7.85 7.85 14.0 1
Collagenase 3
CHEMBL280
 Ki 5.4 5.4 4000.0 1
Neprilysin
CHEMBL1944
 Ki 5.17 5.17 6700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme Ki = 0.65 nM 9.19 Inhibition of human somatic ACE C-terminal domain 19899765
Angiotensin-converting enzyme Ki = 0.65 nM 9.19 Inhibition of human ACE C-terminal domain expressed in CHO cells after 90 mins b... 21780776
Angiotensin-converting enzyme Ki = 0.68 nM 9.17 Inhibition of human somatic ACE in presence of buffer 19899765
Angiotensin-converting enzyme Ki = 4.0 nM 8.4 Inhibition of human somatic ACE in presence of 1:100 diluted SHR rat plasma 19899765
Angiotensin-converting enzyme Ki = 8.0 nM 8.1 Inhibition of human somatic ACE in presence of 1:50 diluted SHR rat plasma 19899765
Endothelin-converting enzyme 1 Ki = 14.0 nM 7.85 Inhibition of human somatic ECE1 19899765
Unchecked Ki = 14.0 nM 7.85 Inhibition of ECE 21780776
Angiotensin-converting enzyme Ki = 20.0 nM 7.7 Inhibition of human somatic ACE in presence of 1:100 diluted SHR rat plasma comp... 19899765
Angiotensin-converting enzyme Ki = 150.0 nM 6.82 Inhibition of human ACE N-terminal domain expressed in CHO cells after 90 mins b... 21780776
Collagenase 3 Ki = 4000.0 nM 5.4 Inhibition of human MMP13 19899765
Neprilysin Ki = 6700.0 nM 5.17 Inhibition of human somatic NEP 19899765
Neprilysin Ki = 6700.0 nM 5.17 Inhibition of NEP 21780776

Literature References

PubMed DOI Target Context # Activities
19899765 10.1021/jm9010803 Angiotensin-converting enzyme 5
19899765 10.1021/jm9010803 Rattus norvegicus 2
21780776 10.1021/jm200587f Angiotensin-converting enzyme 2
19899765 10.1021/jm9010803 Endothelin-converting enzyme 1 1
19899765 10.1021/jm9010803 Collagenase 3 1
19899765 10.1021/jm9010803 Neprilysin 1
21780776 10.1021/jm200587f Neprilysin 1
21780776 10.1021/jm200587f Unchecked 1

Data from ChEMBL 36 via Core Engine