Compound Detail
CHEMBL4068954
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CC(=O)Nc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1cc(Cc3ccccc3)on1)CO2
Basic Information
| ChEMBL ID | CHEMBL4068954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIZWFTNGDCXXNB-IBGZPJMESA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
434.4
MW (Da)
2.38
ALogP
6
HBA
2
HBD
113.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | IC50 | 9.49 | 8.795 | 0.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 450.0 | ng.hr.mL-1 | 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 | = | 0.32 | nM | 9.49 | Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected i... | 28151659 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 7.9 | nM | 8.1 | Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph... | 28151659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28151659 | 10.1021/acs.jmedchem.6b01751 | Receptor-interacting serine/threonine-protein kinase 1 | 2 |
| 28151659 | 10.1021/acs.jmedchem.6b01751 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine