Compound Detail
CHEMBL5558101
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Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(C(F)(F)F)c1)cn2CC1CC1
Basic Information
| ChEMBL ID | CHEMBL5558101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJLZEFYNUCJINC-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
15
PK Parameters
5
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
4.53
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.93
IC50 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L929 CHEMBL612267 | EC50 | 8.93 | 8.93 | 1.2 | 1 |
| U-937 CHEMBL612794 | EC50 | 8.73 | 8.73 | 1.9 | 1 |
| HT-29 CHEMBL384 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | IC50 | 6.9 | 6.9 | 124.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2048.56 | ng.hr.mL-1 | Mus musculus |
| AUC | 2048.56 | ng.hr.mL-1 | Mus musculus |
| CL | 11.6 | mL.min-1.g-1 | Homo sapiens |
| CL | 48.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 48.67 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.04547 | ug.mL-1 | Mus musculus |
| Cmax | 0.04547 | ug.mL-1 | Mus musculus |
| F | 22.49 | % | Mus musculus |
| T1/2 | 1.991 | hr | Homo sapiens |
| T1/2 | 20.99 | hr | Mus musculus |
| T1/2 | 20.99 | hr | Mus musculus |
| Tmax | 0.14 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
| Vd | 2.8 | L.kg-1 | Mus musculus |
| Vd | 91.03 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L929 | EC50 | = | 1.17 | nM | 8.93 | Anti-necroptosis activity against TSZ-induced mouse L929 cells | 38171150 |
| U-937 | EC50 | = | 1.88 | nM | 8.73 | Anti-necroptosis activity against TSZ-induced human U-937 cells | 38171150 |
| HT-29 | EC50 | = | 6.01 | nM | 8.22 | Anti-necroptosis activity against TSZ-induced human HT-29 cells | 38171150 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 124.6 | nM | 6.9 | Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay | 38171150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38171150 | 10.1016/j.ejmech.2023.116076 | ADMET | 15 |
| 38171150 | 10.1016/j.ejmech.2023.116076 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
| 38171150 | 10.1016/j.ejmech.2023.116076 | HT-29 | 1 |
| 38171150 | 10.1016/j.ejmech.2023.116076 | U-937 | 1 |
| 38171150 | 10.1016/j.ejmech.2023.116076 | L929 | 1 |
Data from ChEMBL 36 via Core Engine