Compound Detail
CHEMBL1597561
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Basic Information
| ChEMBL ID | CHEMBL1597561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDYGZGMTWMFEHB-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
420.3
MW (Da)
4.09
ALogP
5
HBA
0
HBD
57.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.44
EC50 1 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 7.34 | 7.34 | 45.6 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 6.34 | 6.34 | 460.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 36.0 | nM | 7.44 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Tumor necrosis factor | IC50 | = | 45.6 | nM | 7.34 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | EC50 | = | 460.0 | nM | 6.34 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 4800.0 | nM | 5.32 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
Data from ChEMBL 36 via Core Engine