Compound Detail
CHEMBL1542713
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Basic Information
| ChEMBL ID | CHEMBL1542713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YORPBKORBDTJQU-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
3.87
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.58
EC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 6.12 | 6.12 | 750.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.66 | 5.1167 | 2215.0 | 3 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.5 | 5.5 | 3170.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.34 | 5.34 | 4590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 260.0 | nM | 6.58 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... | - |
| HEK293 | EC50 | = | 750.0 | nM | 6.12 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 2215.0 | nM | 5.66 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 3170.0 | nM | 5.5 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| Tumor necrosis factor | IC50 | = | 4590.0 | nM | 5.34 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| HEK293 | IC50 | = | 10829.0 | nM | 4.96 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 18671.97 | nM | 4.73 | PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... | - |
Data from ChEMBL 36 via Core Engine