Compound Detail
CHEMBL163454
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL163454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNECOBGISSOLPT-FCHUYYIVSA-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 8.89
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neprilysin CHEMBL1944 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Neprilysin CHEMBL3369 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Carboxypeptidase A1 CHEMBL2088 | Ki | 6.51 | 6.51 | 310.0 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| Angiotensin-converting enzyme CHEMBL2096989 | IC50 | 6.16 | 6.16 | 688.0 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neprilysin | Ki | = | 1.3 | nM | 8.89 | Inhibition of human recombinant NEP by fluorescence assay | 18078750 |
| Neprilysin | IC50 | = | 100.0 | nM | 7.0 | Inhibition of neutral endopeptidase (NEP) 24.11 | - |
| Carboxypeptidase A1 | Ki | = | 310.0 | nM | 6.51 | Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay | 18078750 |
| Angiotensin-converting enzyme | Ki | = | 520.0 | nM | 6.28 | Inhibition of human recombinant ACE by fluorescence assay | 18078750 |
| Angiotensin-converting enzyme | IC50 | = | 688.0 | nM | 6.16 | Inhibition of angiotensin converting enzyme (ACE) | - |
| Angiotensin-converting enzyme 2 | Ki | = | 1400.0 | nM | 5.85 | Inhibition of human recombinant ACE2 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