Compound Detail
CHEMBL78780
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Basic Information
| ChEMBL ID | CHEMBL78780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCEONNJJOZVVIA-SFYZADRCSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
0.56
ALogP
3
HBA
2
HBD
94.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.31
Ki 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 5.31 | 5.31 | 4897.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | Ki | = | 800.0 | nM | 6.1 | Antihypertensive activity against human renin | 6267277 |
| Angiotensin-converting enzyme | IC50 | = | 4897.79 | nM | 5.31 | Inhibitory activity against angiotensin converting enzyme (ACE) | 8360884 |
| Angiotensin-converting enzyme | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of Angiotensin I converting enzyme (ACE) in Bothrops jararaca venom | 12477342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8360884 | 10.1021/jm00068a017 | Angiotensin-converting enzyme | 1 |
| 6267277 | 10.1021/jm00136a001 | Renin | 1 |
| 12477342 | 10.1021/jm020424z | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine