Compound Detail
CHEMBL5407694
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Basic Information
| ChEMBL ID | CHEMBL5407694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLZJGOZHZJNQGS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5499113 |
| Active Moiety | CHEMBL5499113 |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
5.13
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199 | Kd | 8.87 | 8.87 | 1.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8200.0 | ng.hr.mL-1 | Mus musculus |
| CL | 212.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 67.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 33.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.4333 | hr | Mus musculus |
| T1/2 | 0.6 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Mus musculus |
| Vd | 4.4 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 3 | Kd | = | 1.35 | nM | 8.87 | Binding affinity to human RIPK3 assessed as dissociation constant | 36781172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36781172 | 10.1021/acs.jmedchem.2c01621 | ADMET | 8 |
| 36781172 | 10.1021/acs.jmedchem.2c01621 | Receptor-interacting serine/threonine-protein kinase 3 | 2 |
| 36781172 | 10.1021/acs.jmedchem.2c01621 | Cytochrome P450 3A4 | 1 |
| 36781172 | 10.1021/acs.jmedchem.2c01621 | Cytochrome P450 2D6 | 1 |
| 36781172 | 10.1021/acs.jmedchem.2c01621 | Cytochrome P450 1A2 | 1 |
| 36781172 | 10.1021/acs.jmedchem.2c01621 | Cytochrome P450 2C9 | 1 |
| 36781172 | 10.1021/acs.jmedchem.2c01621 | Cytochrome P450 2C19 | 1 |
| 36781172 | 10.1021/acs.jmedchem.2c01621 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine