Compound Detail
CHEMBL1415184
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Basic Information
| ChEMBL ID | CHEMBL1415184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYIUTBBPZFVDJL-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
3.34
ALogP
5
HBA
1
HBD
64.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.54
EC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 6.54 | 6.54 | 289.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 6.21 | 6.125 | 609.0 | 2 |
| COUP transcription factor 2 CHEMBL1961790 | IC50 | 6.2 | 6.2 | 628.3 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 6.15 | 6.15 | 703.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | EC50 | = | 170.0 | nM | 6.77 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 289.0 | nM | 6.54 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| HEK293 | IC50 | = | 609.0 | nM | 6.21 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| COUP transcription factor 2 | IC50 | = | 628.26 | nM | 6.2 | PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... | - |
| Tumor necrosis factor | IC50 | = | 703.0 | nM | 6.15 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| HEK293 | IC50 | = | 921.5 | nM | 6.04 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
Data from ChEMBL 36 via Core Engine