Compound Detail
CHEMBL254703
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Basic Information
| ChEMBL ID | CHEMBL254703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUTFYHHMLQZRQB-XPGWFJOJSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
3.72
ALogP
4
HBA
3
HBD
75.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Neprilysin CHEMBL1944 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 6.24 | 6.24 | 570.0 | 1 |
| Carboxypeptidase A1 CHEMBL2088 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 | Ki | = | 2.7 | nM | 8.57 | Inhibition of human recombinant ACE2 by fluorescence assay | 18243695 |
| Neprilysin | Ki | = | 300.0 | nM | 6.52 | Inhibition of human recombinant NEP by fluorescence assay | 18243695 |
| Angiotensin-converting enzyme | Ki | = | 570.0 | nM | 6.24 | Inhibition of human recombinant ACE by fluorescence assay | 18243695 |
| Carboxypeptidase A1 | Ki | = | 4600.0 | nM | 5.34 | Inhibition of human recombinant CpA by fluorescence assay | 18243695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18243695 | 10.1016/j.bmcl.2008.01.046 | Angiotensin-converting enzyme 2 | 1 |
| 18243695 | 10.1016/j.bmcl.2008.01.046 | Angiotensin-converting enzyme | 1 |
| 18243695 | 10.1016/j.bmcl.2008.01.046 | Neprilysin | 1 |
| 18243695 | 10.1016/j.bmcl.2008.01.046 | Carboxypeptidase A1 | 1 |
| 18243695 | 10.1016/j.bmcl.2008.01.046 | Unchecked | 1 |
| 18243695 | 10.1016/j.bmcl.2008.01.046 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine