Compound Detail
CHEMBL5594651
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Basic Information
| ChEMBL ID | CHEMBL5594651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEWMFUQHITVKKS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
4.23
ALogP
8
HBA
1
HBD
106.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 4.58 | 4.58 | 26100.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 4.37 | 4.37 | 42600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 26100.0 | nM | 4.58 | Antagonist activity at human NOD1 expressed in HEK-Blue cells coexpressing NF-ka... | 38301029 |
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 42600.0 | nM | 4.37 | Antagonist activity at human NOD2 expressed in HEK-Blue cells coexpressing NF-ka... | 38301029 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38301029 | 10.1021/acs.jmedchem.3c02094 | Unchecked | 3 |
| 38301029 | 10.1021/acs.jmedchem.3c02094 | Nucleotide-binding oligomerization domain-containing protein 1 | 1 |
| 38301029 | 10.1021/acs.jmedchem.3c02094 | Nucleotide-binding oligomerization domain-containing protein 2 | 1 |
Data from ChEMBL 36 via Core Engine