Compound Detail
CHEMBL4474301
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Basic Information
| ChEMBL ID | CHEMBL4474301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCBLHMUYNPNWHV-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
258.3
MW (Da)
2.37
ALogP
3
HBA
0
HBD
41.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | IC50 | 8.0 | 6.8667 | 10.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 44.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 367.76 | nM | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Homo sapiens |
| Tmax | 0.08333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H... | 31013427 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 316.0 | nM | 6.5 | Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculov... | 31013427 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 794.0 | nM | 6.1 | Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph... | 31013427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31013427 | 10.1021/acs.jmedchem.9b00318 | ADMET | 5 |
| 31013427 | 10.1021/acs.jmedchem.9b00318 | Receptor-interacting serine/threonine-protein kinase 1 | 3 |
| 31013427 | 10.1021/acs.jmedchem.9b00318 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine