Compound Detail
CHEMBL4854929
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CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(C(C)(C)C)cc4)c(=O)n(C)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4854929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXFRLBOLLMEJTK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
5.76
ALogP
7
HBA
1
HBD
72.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 5.7 | 5.7 | 1980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 105.0 | nM | 6.98 | Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as subs... | 33601309 |
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 1980.0 | nM | 5.7 | Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP ... | 33601309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33601309 | 10.1016/j.ejmech.2021.113252 | Receptor-interacting serine/threonine-protein kinase 2 | 1 |
| 33601309 | 10.1016/j.ejmech.2021.113252 | Nucleotide-binding oligomerization domain-containing protein 2 | 1 |
| 33601309 | 10.1016/j.ejmech.2021.113252 | Activin receptor type-1 | 1 |
Data from ChEMBL 36 via Core Engine