Compound Detail
CHEMBL4864095
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CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCC(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4864095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYXDEXLMRWUCBV-XWPMHPDRSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1106.4
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP/Receptor-interacting serine/threonine-protein kinase 2 CHEMBL4888447 | IC50 | 8.5 | 8.5 | 3.2 | 1 |
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | IC50 | 7.5 | 7.5 | 31.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.64 | mL.min-1.g-1 | Homo sapiens |
| CL | 0.66 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase XIAP/Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 3.162 | nM | 8.5 | Protac activity at IAP/RIPK2 in human whole blood assessed as inhibition of MDP-... | 34432979 |
| Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 31.62 | nM | 7.5 | Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculov... | 34432979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34432979 | 10.1021/acs.jmedchem.1c01118 | No relevant target | 2 |
| 34432979 | 10.1021/acs.jmedchem.1c01118 | ADMET | 2 |
| 34432979 | 10.1021/acs.jmedchem.1c01118 | E3 ubiquitin-protein ligase XIAP/Receptor-interacting serine/threonine-protein kinase 2 | 1 |
| 34432979 | 10.1021/acs.jmedchem.1c01118 | Receptor-interacting serine/threonine-protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine