Compound Detail
CHEMBL5572223
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C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)[C@H]5C[C@H]5F)nc4c3)cc12)c1cccc(F)c1
Basic Information
| ChEMBL ID | CHEMBL5572223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRTGLOFRGAZOBF-VSUDMRMVSA-N |
2
Targets
2
Activities
2
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
4.81
ALogP
6
HBA
2
HBD
93.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.23
IC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 10.23 | 10.23 | 0.1 | 1 |
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1994.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 0.472 | ug.mL-1 | Rattus norvegicus |
| F | 2.87 | % | Rattus norvegicus |
| T1/2 | 3.71 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 0.059 | nM | 10.23 | Protection against TSZ-induced necroptosis in human HT-29 cells preincubated wit... | 38159286 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed ... | 38159286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38159286 | 10.1021/acs.jmedchem.3c02102 | ADMET | 5 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine