Compound Detail
CHEMBL1388113
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Basic Information
| ChEMBL ID | CHEMBL1388113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNZVMUFMYNIQFQ-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
4.43
ALogP
6
HBA
1
HBD
50.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.57
EC50 1 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.57 | 5.57 | 2690.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.49 | 5.49 | 3220.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 5.45 | 5.45 | 3580.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.3 | 5.0225 | 5055.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 2690.0 | nM | 5.57 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| Tumor necrosis factor | IC50 | = | 3220.0 | nM | 5.49 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| HEK293 | EC50 | = | 3580.0 | nM | 5.45 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 5055.0 | nM | 5.3 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 5998.0 | nM | 5.22 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| HEK293 | IC50 | = | 13500.0 | nM | 4.87 | PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 revised... | - |
| HEK293 | IC50 | = | 19798.85 | nM | 4.7 | PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... | - |
Data from ChEMBL 36 via Core Engine