Compound Detail
CHEMBL5417464
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Basic Information
| ChEMBL ID | CHEMBL5417464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXAFDSAENALNGM-HXUWFJFHSA-N |
2
Targets
2
Activities
1
Assay Types
12
PK Parameters
10
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
3.85
ALogP
7
HBA
1
HBD
84.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Complement C1s subcomponent CHEMBL3913 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6017.8 | ng.hr.mL-1 | Mus musculus |
| AUC | 21928.6 | ng.hr.mL-1 | Mus musculus |
| AUC | 139341.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2442.95 | nM | Mus musculus |
| Cmax | 6114.48 | nM | Mus musculus |
| Cmax | 21058.61 | nM | Mus musculus |
| MRT | 4.31 | hr | Mus musculus |
| MRT | 5.02 | hr | Mus musculus |
| MRT | 7.66 | hr | Mus musculus |
| Tmax | 1.67 | hr | Mus musculus |
| Tmax | 2.67 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Complement C1s subcomponent | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged ... | 37120845 |
| Unchecked | IC50 | = | 61.0 | nM | 7.21 | Inhibition of mouse recombinant N-terminal IgG tagged and C-terminal His tagged ... | 37120845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37120845 | 10.1021/acs.jmedchem.3c00348 | ADMET | 22 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Unchecked | 2 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Complement C1s subcomponent | 1 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Complement C1r subcomponent | 1 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Mannan-binding lectin serine protease 2 | 1 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Complement factor D | 1 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Prothrombin | 1 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Trypsin | 1 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Plasminogen | 1 |
| 37120845 | 10.1021/acs.jmedchem.3c00348 | Serum | 1 |
Data from ChEMBL 36 via Core Engine