Compound Detail
CHEMBL4795393
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CC(C)(C)OC(=O)N1CCC(C(=O)NCCc2nc3ccccc3n2CC(=O)Nc2ccc3c(c2)CCC3)CC1
Basic Information
| ChEMBL ID | CHEMBL4795393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IALWXGWWWXEHBS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
4.47
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 4.88 | 4.88 | 13300.0 | 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 | = | 10600.0 | nM | 4.97 | Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reductio... | 32014680 |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 13300.0 | nM | 4.88 | Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reductio... | 32014680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32014680 | 10.1016/j.ejmech.2020.112089 | HEK293 | 2 |
| 32014680 | 10.1016/j.ejmech.2020.112089 | Nucleotide-binding oligomerization domain-containing protein 1 | 2 |
| 32014680 | 10.1016/j.ejmech.2020.112089 | Nucleotide-binding oligomerization domain-containing protein 2 | 2 |
Data from ChEMBL 36 via Core Engine