Compound Detail
CHEMBL1336829
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Basic Information
| ChEMBL ID | CHEMBL1336829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDVZXMPXLZBLCS-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
437.6
MW (Da)
1.38
ALogP
11
HBA
1
HBD
116.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 5.15 | 5.145 | 7120.0 | 2 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.1 | 5.065 | 7920.0 | 2 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 4.89 | 4.885 | 13000.0 | 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 | = | 7120.0 | nM | 5.15 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 7190.0 | nM | 5.14 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 2. (Class of... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 7920.0 | nM | 5.1 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 2. (Class of... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 9390.0 | nM | 5.03 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of... | - |
| Tumor necrosis factor | IC50 | = | 13000.0 | nM | 4.89 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - ... | - |
| Tumor necrosis factor | IC50 | = | 13100.0 | nM | 4.88 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - ... | - |
Data from ChEMBL 36 via Core Engine