Compound Detail
CHEMBL285619
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O=P(O)(O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
Basic Information
| ChEMBL ID | CHEMBL285619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIILOVHYWAEGDS-QBHOUYDASA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
5.03
ALogP
5
HBA
4
HBD
124.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Ki 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL3768 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Neprilysin CHEMBL1944 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Neprilysin CHEMBL3369 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Endothelin-converting enzyme 1 CHEMBL4791 | Ki | 7.97 | 7.97 | 10.8 | 1 |
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 7.77 | 7.77 | 17.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | Ki | = | 2.2 | nM | 8.66 | Inhibition of neutral endopeptidase (NEP) | 11906289 |
| Neprilysin | IC50 | = | 5.0 | nM | 8.3 | Inhibitory activity against neutral endopeptidase (NEP). | 9554884 |
| Neprilysin | IC50 | = | 5.0 | nM | 8.3 | In vitro inhibition of rat neutral endopeptidase | 10669576 |
| Endothelin-converting enzyme 1 | Ki | = | 10.8 | nM | 7.97 | Inhibition of Endothelin-converting enzyme 1 (ECE) | 11906289 |
| Endothelin-converting enzyme 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibitory activity was assessed on CHO cells expressing recombinant human Endot... | 9554884 |
| Endothelin-converting enzyme 1 | IC50 | = | 17.0 | nM | 7.77 | In Vitro inhibition of recombinant human endothelin converting enzyme-1 | 10669576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9554884 | 10.1021/jm970787c | Endothelin-converting enzyme 1 | 1 |
| 9554884 | 10.1021/jm970787c | Neprilysin | 1 |
| 9554884 | 10.1021/jm970787c | Unchecked | 1 |
| 10669576 | 10.1021/jm990507o | Endothelin-converting enzyme 1 | 1 |
| 10669576 | 10.1021/jm990507o | Neprilysin | 1 |
| 10669576 | 10.1021/jm990507o | Unchecked | 1 |
| 11906289 | 10.1021/jm0005454 | Neprilysin | 1 |
| 11906289 | 10.1021/jm0005454 | Angiotensin-converting enzyme | 1 |
| 11906289 | 10.1021/jm0005454 | Endothelin-converting enzyme 1 | 1 |
Data from ChEMBL 36 via Core Engine