Compound Detail
CHEMBL381230
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Basic Information
| ChEMBL ID | CHEMBL381230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIKGAEMMNQTUGL-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
277.7
MW (Da)
1.91
ALogP
2
HBA
2
HBD
65.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.69
EC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Molecular identity unknown CHEMBL612546 | IC50 | 6.69 | 6.69 | 206.0 | 1 |
| Jurkat CHEMBL397 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | IC50 | 6.5 | 6.22 | 320.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 274.35 | ng.hr.mL-1 | Mus musculus |
| AUC | 165.35 | ng.hr.mL-1 | Mus musculus |
| CL | 61.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 100.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3.144 | nM | Mus musculus |
| Cmax | 2.063 | nM | Mus musculus |
| T1/2 | 1.117 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Molecular identity unknown | IC50 | = | 206.0 | nM | 6.69 | Inhibition of death receptor signaling mediated necroptotic cell death in human ... | 16408008 |
| Jurkat | EC50 | = | 210.0 | nM | 6.68 | Effective concentration required for inhibition of necroptosis in FADD deficient... | 16153840 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of RIPK1 (1 to 312 residues) (unknown origin) preincubated for 15 min... | 31622096 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 754.0 | nM | 6.12 | Inhibition of human recombinant RIPK1 after 4 hrs by ADP-Glo assay | 29437386 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 910.0 | nM | 6.04 | Inhibition of RIPK1 (unknown origin) | 38199165 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16153840 | 10.1016/j.bmcl.2005.07.077 | ADMET | 15 |
| 16408008 | 10.1038/nchembio711 | Mus musculus | 2 |
| 29437386 | 10.1021/acs.jmedchem.7b01449 | Mus musculus | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 16153840 | 10.1016/j.bmcl.2005.07.077 | Jurkat | 1 |
| 16408008 | 10.1038/nchembio711 | Molecular identity unknown | 1 |
| 29437386 | 10.1021/acs.jmedchem.7b01449 | Aurora kinase A | 1 |
| 29437386 | 10.1021/acs.jmedchem.7b01449 | Aurora kinase B | 1 |
| 29437386 | 10.1021/acs.jmedchem.7b01449 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
| 31622096 | 10.1021/acs.jmedchem.9b01317 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 38199165 | 10.1016/j.ejmech.2024.116123 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine