Compound Detail
CHEMBL1704261
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Basic Information
| ChEMBL ID | CHEMBL1704261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRIWUMQXJVSZPA-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
277.7
MW (Da)
2.43
ALogP
3
HBA
1
HBD
63.2
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CHO CHEMBL613853 | IC50 | 6.05 | 6.05 | 890.9 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.51 | 5.46 | 3060.0 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.39 | 5.39 | 4116.0 | 1 |
| Beta Lactamase CHEMBL1293246 | IC50 | 5.17 | 5.17 | 6778.0 | 1 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | IC50 | 4.93 | 4.93 | 11840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CHO | IC50 | = | 890.86 | nM | 6.05 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... | - |
| Hexokinase HKDC1 | IC50 | = | 3060.0 | nM | 5.51 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Hexokinase HKDC1 | IC50 | = | 3930.0 | nM | 5.41 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Toll-like receptor 9 | IC50 | = | 4116.0 | nM | 5.39 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Beta Lactamase | IC50 | = | 6778.0 | nM | 5.17 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Tyrosyl-DNA phosphodiesterase 2 | IC50 | = | 11840.0 | nM | 4.93 | PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... | - |
Data from ChEMBL 36 via Core Engine