Compound Detail
CHEMBL4455611
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COc1ccc2c(c1)CC[C@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)C(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL4455611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYIAQRCCSCOROB-ICSRJNTNSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
2.53
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.18
Ki 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 8.18 | 8.18 | 6.6 | 1 |
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| L929 CHEMBL612267 | EC50 | 7.09 | 7.09 | 81.0 | 1 |
| H9c2 CHEMBL614576 | EC50 | 6.81 | 6.81 | 154.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL3784911 | Ki | 6.72 | 6.72 | 189.0 | 1 |
| Receptor (TNFRSF)-interacting serine-threonine kinase 1 (Predicted) CHEMBL4523112 | Ki | 6.16 | 6.16 | 691.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 6.6 | nM | 8.18 | Anti-neprotic activity in human HT-29 cells assessed as reduction in TNF-induced... | 31622096 |
| Receptor-interacting serine/threonine-protein kinase 1 | Ki | = | 21.0 | nM | 7.68 | Inhibition of human RIPK1 | 31622096 |
| L929 | EC50 | = | 81.0 | nM | 7.09 | Anti-neprotic activity in mouse L929 cells assessed as reduction in TNF-induced ... | 31622096 |
| H9c2 | EC50 | = | 154.0 | nM | 6.81 | Anti-neprotic activity in rat H9c2 cells assessed as reduction in TNF-induced ne... | 31622096 |
| Receptor-interacting serine/threonine-protein kinase 1 | Ki | = | 189.0 | nM | 6.72 | Inhibition of mouse RIPK1 | 31622096 |
| Receptor (TNFRSF)-interacting serine-threonine kinase 1 (Predicted) | Ki | = | 691.0 | nM | 6.16 | Inhibition of rat RIPK1 | 31622096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31622096 | 10.1021/acs.jmedchem.9b01317 | Receptor-interacting serine/threonine-protein kinase 1 | 2 |
| 31622096 | 10.1021/acs.jmedchem.9b01317 | Receptor (TNFRSF)-interacting serine-threonine kinase 1 (Predicted) | 1 |
| 31622096 | 10.1021/acs.jmedchem.9b01317 | HT-29 | 1 |
| 31622096 | 10.1021/acs.jmedchem.9b01317 | L929 | 1 |
| 31622096 | 10.1021/acs.jmedchem.9b01317 | H9c2 | 1 |
| 31622096 | 10.1021/acs.jmedchem.9b01317 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine