Compound Detail
CHEMBL398545
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Basic Information
| ChEMBL ID | CHEMBL398545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIKXDFOHRKWQIU-CCKFTAQKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
371.5
MW (Da)
3.81
ALogP
3
HBA
3
HBD
66.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Neprilysin CHEMBL1944 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Carboxypeptidase A1 CHEMBL2088 | Ki | 5.0 | 5.0 | 9900.0 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 | Ki | = | 37.0 | nM | 7.43 | Inhibition of human recombinant ACE2 by fluorescence assay | 18243695 |
| Neprilysin | Ki | = | 190.0 | nM | 6.72 | Inhibition of human recombinant NEP by fluorescence assay | 18243695 |
| Carboxypeptidase A1 | Ki | = | 9900.0 | nM | 5.0 | Inhibition of human recombinant CpA by fluorescence assay | 18243695 |
| Angiotensin-converting enzyme | Ki | = | 20000.0 | nM | 4.7 | Inhibition of human recombinant ACE 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 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine