Compound Detail
CHEMBL5558176
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CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4cccc5ccccc45)c3c2)COc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL5558176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVEWIGOTDMRJPA-VWLOTQADSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
5.14
ALogP
3
HBA
2
HBD
74.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.69
Kd 1 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 7.69 | 7.69 | 20.6 | 1 |
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | Kd | 6.65 | 6.65 | 223.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 20.6 | nM | 7.69 | Anti-necroptosis activity against human HT-29 cell assessed as inhibition of TSZ... | 38484677 |
| Receptor-interacting serine/threonine-protein kinase 1 | Kd | = | 223.0 | nM | 6.65 | Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by K... | 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