Compound Detail
CHEMBL1384652
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Basic Information
| ChEMBL ID | CHEMBL1384652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGGFWCJMHSXCCJ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
1.94
ALogP
11
HBA
1
HBD
116.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.24
EC50 1 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.24 | 5.24 | 5790.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.24 | 5.24 | 5820.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 5.16 | 5.16 | 6890.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 5.15 | 5.15 | 7020.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.02 | 5.02 | 9579.0 | 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 | = | 5790.0 | nM | 5.24 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| Tumor necrosis factor | IC50 | = | 5820.0 | nM | 5.24 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 6890.0 | nM | 5.16 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... | - |
| HEK293 | EC50 | = | 7020.0 | nM | 5.15 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 9579.0 | nM | 5.02 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
Data from ChEMBL 36 via Core Engine