Compound Detail
CHEMBL1380661
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Basic Information
| ChEMBL ID | CHEMBL1380661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIQAAUANLKEQLL-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
4.58
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.66
IC50 3 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 5.59 | 5.59 | 2590.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.29 | 5.095 | 5191.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 4.95 | 4.95 | 11173.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.88 | 4.88 | 13125.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 | EC50 | = | 220.0 | nM | 6.66 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | EC50 | = | 2590.0 | nM | 5.59 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 5191.0 | nM | 5.29 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Unchecked | EC50 | = | 11303.0 | nM | 4.95 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| Unchecked | EC50 | = | 11173.0 | nM | 4.95 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| HEK293 | IC50 | = | 12600.0 | nM | 4.9 | PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... | - |
| Unchecked | IC50 | = | 13125.0 | nM | 4.88 | PUBCHEM_BIOASSAY: Anti-Viral Drugs Against Arbovirus Infections, a Confirmatory ... | - |
Data from ChEMBL 36 via Core Engine