Compound Detail
CHEMBL5555219
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CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(OC(F)(F)F)cc2)c2c(N)n[nH]c(=O)c21
Basic Information
| ChEMBL ID | CHEMBL5555219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMVCMKHGIWNGAW-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
3.42
ALogP
7
HBA
2
HBD
119.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.2
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | IC50 | 6.75 | 6.75 | 176.5 | 1 |
| U-937 CHEMBL612794 | EC50 | 6.2 | 6.2 | 638.1 | 1 |
| L929 CHEMBL612267 | EC50 | 6.14 | 6.14 | 725.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 176.5 | nM | 6.75 | Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay | 38171150 |
| U-937 | EC50 | = | 638.1 | nM | 6.2 | Anti-necroptosis activity against TSZ-induced human U-937 cells | 38171150 |
| L929 | EC50 | = | 725.8 | nM | 6.14 | Anti-necroptosis activity against TSZ-induced mouse L929 cells | 38171150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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