Compound Detail
CHEMBL4065452
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Basic Information
| ChEMBL ID | CHEMBL4065452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMYJXFUPMPMETB-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
5.22
ALogP
6
HBA
0
HBD
51.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 9 CHEMBL5804 | IC50 | 7.96 | 7.89 | 11.0 | 2 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 5.81 | 5.755 | 1550.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 9 | IC50 | = | 11.0 | nM | 7.96 | Antagonist activity at human TLR9 expressed in HEK293 cells coexpressing firefly... | 34107682 |
| Toll-like receptor 9 | IC50 | = | 15.0 | nM | 7.82 | Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibiti... | 28437629 |
| Toll-like receptor 7 | IC50 | = | 1550.0 | nM | 5.81 | Antagonist activity at TLR7 (unknown origin) | 33189437 |
| Toll-like receptor 7 | IC50 | = | 1990.0 | nM | 5.7 | Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibiti... | 28437629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28437629 | 10.1016/j.ejmech.2017.03.086 | Toll-like receptor 9 | 3 |
| 28437629 | 10.1016/j.ejmech.2017.03.086 | Toll-like receptor 7 | 1 |
| 28437629 | 10.1016/j.ejmech.2017.03.086 | Unchecked | 1 |
| 33189437 | 10.1016/j.ejmech.2020.112978 | Toll-like receptor 7 | 1 |
| 34107682 | 10.1021/acs.jmedchem.1c00300 | Toll-like receptor 9 | 1 |
Data from ChEMBL 36 via Core Engine