Compound Detail
CHEMBL1405985
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Basic Information
| ChEMBL ID | CHEMBL1405985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFYAWGCJBOSPKX-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
4.23
ALogP
7
HBA
2
HBD
101.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.63
EC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | EC50 | 5.8 | 5.8 | 1590.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.63 | 5.63 | 2330.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 5.53 | 5.53 | 2930.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.33 | 5.33 | 4630.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.85 | 4.85 | 14215.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.46 | 4.46 | 34248.0 | 1 |
| Aminopeptidase N CHEMBL4117 | IC50 | 4.34 | 4.34 | 45770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | EC50 | = | 1590.0 | nM | 5.8 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 2330.0 | nM | 5.63 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 2930.0 | nM | 5.53 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... | - |
| Tumor necrosis factor | IC50 | = | 4630.0 | nM | 5.33 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| HEK293 | IC50 | = | 14215.0 | nM | 4.85 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Unchecked | IC50 | = | 34248.0 | nM | 4.46 | PUBCHEM_BIOASSAY: Anti-Viral Drugs Against Arbovirus Infections, a Confirmatory ... | - |
| Aminopeptidase N | IC50 | = | 45770.0 | nM | 4.34 | PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... | - |
Data from ChEMBL 36 via Core Engine