Compound Detail
CHEMBL1452157
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Basic Information
| ChEMBL ID | CHEMBL1452157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWMZBBBMSTVLLF-JLHYYAGUSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
387.9
MW (Da)
2.23
ALogP
7
HBA
1
HBD
73.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 5.6 | 5.56 | 2500.0 | 2 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.58 | 5.48 | 2610.0 | 2 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.28 | 5.265 | 5210.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 2500.0 | nM | 5.6 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 2. (Class of... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 2610.0 | nM | 5.58 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 2. (Class of... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 3050.0 | nM | 5.52 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 4130.0 | nM | 5.38 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of... | - |
| Tumor necrosis factor | IC50 | = | 5210.0 | nM | 5.28 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - ... | - |
| Tumor necrosis factor | IC50 | = | 5660.0 | nM | 5.25 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - ... | - |
Data from ChEMBL 36 via Core Engine