Compound Detail
CHEMBL577754
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O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL577754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITMFWUAKJPURIP-NINLVYDZSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
734.8
MW (Da)
6.56
ALogP
7
HBA
5
HBD
183.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 8.44 | 6.764 | 3.6 | 5 |
| Endothelin-converting enzyme 1 CHEMBL4791 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Neprilysin CHEMBL1944 | Ki | 5.73 | 5.73 | 1850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | Ki | = | 3.6 | nM | 8.44 | Inhibition of human somatic ACE C-terminal domain | 19899765 |
| Endothelin-converting enzyme 1 | Ki | = | 8.0 | nM | 8.1 | Inhibition of human somatic ECE1 | 19899765 |
| Angiotensin-converting enzyme | Ki | = | 36.0 | nM | 7.44 | Inhibition of human somatic ACE in presence of buffer | 19899765 |
| Angiotensin-converting enzyme | Ki | = | 500.0 | nM | 6.3 | Inhibition of human somatic ACE in presence of 1:100 diluted SHR rat plasma | 19899765 |
| Collagenase 3 | Ki | = | 1200.0 | nM | 5.92 | Inhibition of human MMP13 | 19899765 |
| Angiotensin-converting enzyme | Ki | = | 1510.0 | nM | 5.82 | Inhibition of human somatic ACE in presence of 1:100 diluted SHR rat plasma comp... | 19899765 |
| Angiotensin-converting enzyme | Ki | = | 1520.0 | nM | 5.82 | Inhibition of human somatic ACE in presence of 1:50 diluted SHR rat plasma | 19899765 |
| Neprilysin | Ki | = | 1850.0 | nM | 5.73 | Inhibition of human somatic NEP | 19899765 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19899765 | 10.1021/jm9010803 | Angiotensin-converting enzyme | 5 |
| 19899765 | 10.1021/jm9010803 | Rattus norvegicus | 2 |
| 19899765 | 10.1021/jm9010803 | Endothelin-converting enzyme 1 | 1 |
| 19899765 | 10.1021/jm9010803 | Collagenase 3 | 1 |
| 19899765 | 10.1021/jm9010803 | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine