Compound Detail
CHEMBL5591986
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CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@@H](C)c3ccc(F)cc3)cn4C)ccn2n1
Basic Information
| ChEMBL ID | CHEMBL5591986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIBYIKVEECKSJI-KRWDZBQOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
5.11
ALogP
6
HBA
2
HBD
93.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.97
IC50 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 9.97 | 9.97 | 0.1 | 1 |
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 0.107 | nM | 9.97 | Protection against TSZ-induced necroptosis in human HT-29 cells preincubated wit... | 38159286 |
| Receptor-interacting serine/threonine-protein kinase 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed ... | 38159286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38159286 | 10.1021/acs.jmedchem.3c02102 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
| 38159286 | 10.1021/acs.jmedchem.3c02102 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine