Compound Detail
CHEMBL350414
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Basic Information
| ChEMBL ID | CHEMBL350414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNECOBGISSOLPT-VXKWHMMOSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
4.01
ALogP
3
HBA
3
HBD
66.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.96
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL1944 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Angiotensin-converting enzyme CHEMBL2096989 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 7.07 | 7.07 | 86.0 | 1 |
| Neprilysin CHEMBL3369 | IC50 | 6.18 | 6.18 | 654.0 | 1 |
| Carboxypeptidase A1 CHEMBL2088 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | Ki | = | 1.1 | nM | 8.96 | Inhibition of human recombinant NEP by fluorescence assay | 18078750 |
| Angiotensin-converting enzyme | Ki | = | 30.0 | nM | 7.52 | Inhibition of human recombinant ACE by fluorescence assay | 18078750 |
| Angiotensin-converting enzyme | IC50 | = | 80.0 | nM | 7.1 | Inhibition of angiotensin converting enzyme (ACE) | - |
| Angiotensin-converting enzyme 2 | Ki | = | 86.0 | nM | 7.07 | Inhibition of human recombinant ACE2 by fluorescence assay | 18078750 |
| Neprilysin | IC50 | = | 654.0 | nM | 6.18 | Inhibition of neutral endopeptidase (NEP) 24.11 | - |
| Carboxypeptidase A1 | Ki | = | 1200.0 | nM | 5.92 | Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay | 18078750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00105-3 | Angiotensin-converting enzyme | 1 |
| - | 10.1016/0960-894X(95)00105-3 | Neprilysin | 1 |
| 18078750 | 10.1016/j.bmcl.2007.11.048 | Angiotensin-converting enzyme 2 | 1 |
| 18078750 | 10.1016/j.bmcl.2007.11.048 | Angiotensin-converting enzyme | 1 |
| 18078750 | 10.1016/j.bmcl.2007.11.048 | Neprilysin | 1 |
| 18078750 | 10.1016/j.bmcl.2007.11.048 | Carboxypeptidase A1 | 1 |
Data from ChEMBL 36 via Core Engine