Compound Detail
CHEMBL4747732
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Basic Information
| ChEMBL ID | CHEMBL4747732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVYVPTZTJWRXQA-ZDUSSCGKSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
1.44
ALogP
4
HBA
2
HBD
87.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.47
EC50 1 meas. best 4.82
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | Ki | 5.47 | 5.47 | 3400.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 1 | Ki | = | 3400.0 | nM | 5.47 | Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) express... | 31000154 |
| Receptor-interacting serine/threonine-protein kinase 1 | Ki | = | 3400.0 | nM | 5.47 | Biochemical Assay: The ability of the receptor interacting protein kinase (RIPK1... | - |
| Unchecked | EC50 | = | 15000.0 | nM | 4.82 | Inhibition of necroptosis in human HT-29 cells assessed as reduction in TNFalpha... | 31000154 |
| HT-29 | IC50 | = | 15000.0 | nM | 4.82 | Anti-necroptic activity in human HT-29 cells | 36346971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31000154 | 10.1016/j.bmcl.2019.04.014 | Unchecked | 1 |
| 31000154 | 10.1016/j.bmcl.2019.04.014 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
| 36346971 | 10.1021/acs.jmedchem.2c01518 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine