Compound Detail
CHEMBL1303426
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Basic Information
| ChEMBL ID | CHEMBL1303426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEBFQFOWBNEFAP-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
400.8
MW (Da)
3.33
ALogP
9
HBA
1
HBD
121.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CHO CHEMBL613853 | IC50 | 5.82 | 5.82 | 1528.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 5.63 | 5.63 | 2330.0 | 1 |
| G-protein coupled receptor 55 CHEMBL1075322 | IC50 | 5.46 | 5.46 | 3484.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.38 | 4.95 | 4140.0 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.37 | 5.37 | 4311.0 | 1 |
| Beta Lactamase CHEMBL1293246 | IC50 | 5.22 | 5.22 | 6002.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CHO | IC50 | = | 1528.0 | nM | 5.82 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... | - |
| Type-1 angiotensin II receptor | IC50 | = | 2330.0 | nM | 5.63 | PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... | - |
| G-protein coupled receptor 55 | IC50 | = | 3484.38 | nM | 5.46 | PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... | - |
| Kappa-type opioid receptor | IC50 | = | 4140.0 | nM | 5.38 | PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... | - |
| Toll-like receptor 9 | IC50 | = | 4311.0 | nM | 5.37 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Beta Lactamase | IC50 | = | 6002.0 | nM | 5.22 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Kappa-type opioid receptor | IC50 | = | 29995.0 | nM | 4.52 | PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... | - |
Data from ChEMBL 36 via Core Engine