Compound Detail
CHEMBL1333821
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Basic Information
| ChEMBL ID | CHEMBL1333821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDDYCVXVNVIKCZ-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
4.79
ALogP
6
HBA
2
HBD
75.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.71
EC50 2 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 6.02 | 6.02 | 950.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.71 | 5.71 | 1960.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.71 | 5.2733 | 1928.0 | 3 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.55 | 5.55 | 2830.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 5.24 | 5.24 | 5710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 | EC50 | = | 950.0 | nM | 6.02 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Tumor necrosis factor | IC50 | = | 1960.0 | nM | 5.71 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| HEK293 | IC50 | = | 1928.0 | nM | 5.71 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 2830.0 | nM | 5.55 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| HEK293 | IC50 | = | 4782.5 | nM | 5.32 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| HEK293 | EC50 | = | 5710.0 | nM | 5.24 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 16015.48 | nM | 4.79 | PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... | - |
Data from ChEMBL 36 via Core Engine