Compound Detail
CHEMBL5595640
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C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)C5CC5)nc4c3)cc12)c1cccc(F)c1
Basic Information
| ChEMBL ID | CHEMBL5595640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMHXIUIFLQILFX-INIZCTEOSA-N |
5
Targets
5
Activities
2
Assay Types
5
PK Parameters
15
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
4.87
ALogP
6
HBA
2
HBD
93.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.99
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L929 CHEMBL612267 | EC50 | 10.99 | 10.99 | 0.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 10.49 | 10.49 | 0.0 | 1 |
| U-937 CHEMBL612794 | EC50 | 10.32 | 10.32 | 0.0 | 1 |
| J774.A1 CHEMBL614040 | EC50 | 10.12 | 10.12 | 0.1 | 1 |
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2353.02 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 0.4019 | ug.mL-1 | Rattus norvegicus |
| F | 15.31 | % | Rattus norvegicus |
| T1/2 | 5.21 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L929 | EC50 | = | 0.0102 | nM | 10.99 | Protection against TSZ-induced necroptosis in mouse L929 cells preincubated with... | 38159286 |
| HT-29 | EC50 | = | 0.032 | nM | 10.49 | Protection against TSZ-induced necroptosis in human HT-29 cells preincubated wit... | 38159286 |
| U-937 | EC50 | = | 0.0478 | nM | 10.32 | Protection against TSZ-induced necroptosis in human U-937 cells preincubated wit... | 38159286 |
| J774.A1 | EC50 | = | 0.0753 | nM | 10.12 | Protection against TSZ-induced necroptosis in mouse J774.A1 cells preincubated w... | 38159286 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 15.0 | nM | 7.82 | 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 | 16 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | Mus musculus | 8 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 3 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | Receptor-interacting serine/threonine-protein kinase 1 | 2 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | HT-29 | 2 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | Receptor-interacting serine/threonine-protein kinase 3 | 2 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | U-937 | 1 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | J774.A1 | 1 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | L929 | 1 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | Mixed lineage kinase domain-like protein | 1 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | Mitogen-activated protein kinase kinase kinase 9 | 1 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | Mitogen-activated protein kinase kinase kinase 10 | 1 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | Mitogen-activated protein kinase kinase kinase 11 | 1 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | Receptor-interacting serine/threonine-protein kinase 2 | 1 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | Receptor-interacting serine/threonine-protein kinase 4 | 1 |
Data from ChEMBL 36 via Core Engine