Compound Detail
CHEMBL5182551
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Basic Information
| ChEMBL ID | CHEMBL5182551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDPXNUBPJQJLML-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
318.1
MW (Da)
2.88
ALogP
4
HBA
0
HBD
61.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.11
EC50 1 meas. best 6.8
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464 | Kd | 7.11 | 7.11 | 78.0 | 2 |
| HT-29 CHEMBL384 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 1 | Kd | = | 78.0 | nM | 7.11 | Binding affinity to RIPK1 (unknown origin) by Kinomescan method | 36346971 |
| Receptor-interacting serine/threonine-protein kinase 1 | Kd | = | 78.0 | nM | 7.11 | Binding affinity to human full length GST-tagged RIPK1 expressed in baculovirus ... | 38199165 |
| HT-29 | EC50 | = | 160.0 | nM | 6.8 | Cytotoxicity against human HT-29 cells assessed as cell viability measured after... | 38199165 |
| Unchecked | IC50 | = | 160.0 | nM | 6.8 | Inhibition of TNF alpha/VAD-FMK induced necroptosis in human HT-29 cells | 36346971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36346971 | 10.1021/acs.jmedchem.2c01518 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
| 36346971 | 10.1021/acs.jmedchem.2c01518 | Unchecked | 1 |
| 38199165 | 10.1016/j.ejmech.2024.116123 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
| 38199165 | 10.1016/j.ejmech.2024.116123 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine