Compound Detail
CHEMBL2171398
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Basic Information
| ChEMBL ID | CHEMBL2171398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEVPKOFLFHIHOI-IBGZPJMESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
4.05
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Lysosomal protective protein CHEMBL6115 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Neprilysin CHEMBL1944 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of CYP3A4 | 22861813 |
| Lysosomal protective protein | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculo... | 22861813 |
| Neprilysin | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of human recombinant NEP using Mca-RPPGFSAFK(Dnp)-OH as substrate inc... | 22861813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22861813 | 10.1021/jm300663n | Cytochrome P450 3A4 | 2 |
| 22861813 | 10.1021/jm300663n | Neprilysin | 1 |
| 22861813 | 10.1021/jm300663n | Caco-2 | 1 |
| 22861813 | 10.1021/jm300663n | Lysosomal protective protein | 1 |
Data from ChEMBL 36 via Core Engine