Compound Detail
CHEMBL4864576
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(Cc4cccc(S(C)(=O)=O)c4)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4864576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXZQWTRSWYLAFO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
666.6
MW (Da)
6.68
ALogP
9
HBA
1
HBD
106.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Activin receptor type-1 CHEMBL5903 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP ... | 33601309 |
| Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as subs... | 33601309 |
| Activin receptor type-1 | IC50 | = | 92.0 | nM | 7.04 | Inhibition of human ALK2 using casein as substrate incubated for 30 mins in pres... | 33601309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33601309 | 10.1016/j.ejmech.2021.113252 | Activin receptor type-1 | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine