Compound Detail
CHEMBL1529494
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Basic Information
| ChEMBL ID | CHEMBL1529494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWHQJMLMAVSUQA-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
436.9
MW (Da)
4.53
ALogP
5
HBA
2
HBD
84.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.34
EC50 2 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.34 | 5.34 | 4550.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 5.29 | 5.29 | 5150.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 5.09 | 5.09 | 8210.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.8 | 4.8 | 15832.0 | 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 | = | 4550.0 | nM | 5.34 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| HEK293 | EC50 | = | 5150.0 | nM | 5.29 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | EC50 | = | 6800.0 | nM | 5.17 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 8210.0 | nM | 5.09 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... | - |
| Tumor necrosis factor | IC50 | = | 12300.0 | nM | 4.91 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| HEK293 | IC50 | = | 15832.0 | nM | 4.8 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
Data from ChEMBL 36 via Core Engine