Compound Detail
CHEMBL1595779
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Basic Information
| ChEMBL ID | CHEMBL1595779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRVKYOHWVRPFKV-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
4.39
ALogP
6
HBA
0
HBD
68.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.5
EC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | EC50 | 5.68 | 5.68 | 2090.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.5 | 5.5 | 3180.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.49 | 5.49 | 3220.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.4 | 5.25 | 3974.0 | 3 |
| COUP transcription factor 2 CHEMBL1961790 | IC50 | 4.99 | 4.99 | 10350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | EC50 | = | 2090.0 | nM | 5.68 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 3180.0 | nM | 5.5 | 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 | IC50 | = | 3974.0 | nM | 5.4 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| HEK293 | IC50 | = | 5035.0 | nM | 5.3 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 8949.1 | nM | 5.05 | PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... | - |
| COUP transcription factor 2 | IC50 | = | 10350.0 | nM | 4.99 | PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... | - |
Data from ChEMBL 36 via Core Engine