Compound Detail
CHEMBL5558782
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CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
Basic Information
| ChEMBL ID | CHEMBL5558782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWSYGEUBHRQSEW-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
4.02
ALogP
6
HBA
2
HBD
106.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.76
IC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | EC50 | 8.76 | 8.76 | 1.7 | 1 |
| HT-29 CHEMBL384 | EC50 | 8.26 | 8.26 | 5.5 | 1 |
| L929 CHEMBL612267 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | IC50 | 7.22 | 7.22 | 60.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.8 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 1.11 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | EC50 | = | 1.74 | nM | 8.76 | Anti-necroptosis activity against TSZ-induced human U-937 cells | 38171150 |
| HT-29 | EC50 | = | 5.45 | nM | 8.26 | Anti-necroptosis activity against TSZ-induced human HT-29 cells | 38171150 |
| L929 | EC50 | = | 5.99 | nM | 8.22 | Anti-necroptosis activity against TSZ-induced mouse L929 cells | 38171150 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 60.5 | nM | 7.22 | 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 | 2 |
| 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