Compound Detail
CHEMBL1586616
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1586616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKRWCLXPEBYLAL-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
381.3
MW (Da)
5.32
ALogP
3
HBA
0
HBD
49.6
PSA (Ų)
0.56
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.43
EC50 2 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.43 | 5.43 | 3710.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 5.4 | 5.4 | 3990.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 5.36 | 5.36 | 4360.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.23 | 5.23 | 5880.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 4.87 | 4.87 | 13400.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.81 | 4.81 | 15418.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 3710.0 | nM | 5.43 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 3990.0 | nM | 5.4 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... | - |
| HEK293 | EC50 | = | 4360.0 | nM | 5.36 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Tumor necrosis factor | IC50 | = | 5880.0 | nM | 5.23 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | EC50 | = | 13400.0 | nM | 4.87 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 15418.0 | nM | 4.81 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
Data from ChEMBL 36 via Core Engine