Compound Detail
CHEMBL437595
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Basic Information
| ChEMBL ID | CHEMBL437595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOFFBAOTPKMRBJ-SFTDATJTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
4.14
ALogP
3
HBA
3
HBD
66.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 CHEMBL3736 | Ki | 7.08 | 7.08 | 84.0 | 1 |
| Neprilysin CHEMBL1944 | Ki | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 | Ki | = | 84.0 | nM | 7.08 | Inhibition of human recombinant ACE2 by fluorescence assay | 18078750 |
| Neprilysin | Ki | = | 410.0 | nM | 6.39 | Inhibition of human recombinant NEP by fluorescence assay | 18078750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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