Compound Detail
CHEMBL194651
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Basic Information
| ChEMBL ID | CHEMBL194651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZPQMHFSXQOAEF-ZYMOGRSISA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.5
MW (Da)
3.37
ALogP
5
HBA
2
HBD
41.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 7.98 | 7.56 | 10.4 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 4.5 | 4.5 | 31500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 | IC50 | = | 10.4 | nM | 7.98 | Inhibitory concentration against human ECE-1 by RIA | 15658862 |
| Endothelin-converting enzyme 1 | IC50 | = | 72.9 | nM | 7.14 | Inhibitory concentration against human ECE-1 expressed in MDCK cells | 15658862 |
| Unchecked | IC50 | = | 19000.0 | nM | 4.72 | Inhibitory concentration of the compound was determined against DNA synthesis in... | 15658862 |
| Angiotensin-converting enzyme | IC50 | = | 31500.0 | nM | 4.5 | Inhibitory concentration against human angiotensin I converting enzyme | 15658862 |
| NON-PROTEIN TARGET | IC50 | = | 40000.0 | nM | 4.4 | Inhibitory concentration against DNA synthesis in LNZ308 glioblastoma cells | 15658862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15658862 | 10.1021/jm040857x | Endothelin-converting enzyme 1 | 2 |
| 15658862 | 10.1021/jm040857x | Angiotensin-converting enzyme | 1 |
| 15658862 | 10.1021/jm040857x | Neprilysin | 1 |
| 15658862 | 10.1021/jm040857x | Unchecked | 1 |
| 15658862 | 10.1021/jm040857x | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine