Compound Detail
CHEMBL414828
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Basic Information
| ChEMBL ID | CHEMBL414828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPWUFUBLGADILS-WDSKDSINSA-N |
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
186.2
MW (Da)
-0.59
ALogP
3
HBA
2
HBD
83.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 4.92
IC50 4 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 15 member 2 CHEMBL1743125 | Ki | 4.92 | 4.92 | 12000.0 | 2 |
| Angiotensin-converting enzyme CHEMBL4074 | Ki | 4.52 | 4.41 | 30000.0 | 2 |
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | Ki | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 15 member 2 | Ki | = | 12000.0 | nM | 4.92 | Binding affinity to human PepT2 in SKTP cells | 21741846 |
| Solute carrier family 15 member 2 | Ki | = | 12022.64 | nM | 4.92 | Binding affinity to human PepT2 in SKTP cells | 21741846 |
| Angiotensin-converting enzyme | Ki | = | 30000.0 | nM | 4.52 | Inhibitory constant was evaluated against Angiotensin I converting enzyme from r... | 2995664 |
| Angiotensin-converting enzyme | IC50 | = | 42000.0 | nM | 4.38 | Inhibitory concentration against Angiotensin I converting enzyme | 3005569 |
| Angiotensin-converting enzyme | Ki | = | 50000.0 | nM | 4.3 | Inhibitory activity against Angiotensin I converting enzyme | - |
| Angiotensin-converting enzyme | Ki | = | 50000.0 | nM | 4.3 | Inhibition of Angiotensin I converting enzyme from rabbit lungs at pH 7.5 | 2995664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2995664 | 10.1021/jm00148a008 | Angiotensin-converting enzyme | 2 |
| 21741846 | 10.1016/j.bmc.2011.06.027 | Solute carrier family 15 member 2 | 2 |
| 14667225 | 10.1021/jm030976x | Solute carrier family 15 member 1 | 1 |
| 3005569 | 10.1021/jm00152a014 | Angiotensin-converting enzyme | 1 |
| 8360884 | 10.1021/jm00068a017 | Angiotensin-converting enzyme | 1 |
| 2913292 | 10.1021/jm00122a003 | Angiotensin-converting enzyme | 1 |
| - | 10.1016/S0960-894X(00)80669-1 | Angiotensin-converting enzyme | 1 |
| 10691692 | 10.1021/jm990226g | Tripeptidyl-peptidase 2 | 1 |
| 21621881 | 10.1016/j.ejmech.2011.05.007 | Angiotensin-converting enzyme | 1 |
| 7896779 | 10.1074/jbc.270.12.6456 | Solute carrier family 15 member 1 | 1 |
| 25016232 | 10.1016/j.ejmech.2014.07.015 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine