Compound Detail
CHEMBL5549748
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COc1ccc(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)cc1
Basic Information
| ChEMBL ID | CHEMBL5549748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQVHIXLAIZJJLK-QFIPXVFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
4.00
ALogP
4
HBA
2
HBD
83.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 5.0 | 5.0 | 9896.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 9896.0 | nM | 5.0 | Anti-necroptosis activity against human HT-29 cell assessed as inhibition of TSZ... | 38484677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38484677 | 10.1016/j.ejmech.2024.116304 | HT-29 | 2 |
| 38484677 | 10.1016/j.ejmech.2024.116304 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
| 38484677 | 10.1016/j.ejmech.2024.116304 | Receptor-interacting serine/threonine-protein kinase 3 | 1 |
Data from ChEMBL 36 via Core Engine