Compound Detail
CHEMBL4642538
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Basic Information
| ChEMBL ID | CHEMBL4642538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLCPXJJLBZHNTE-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
2.94
ALogP
5
HBA
1
HBD
51.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Toll-like receptor 8 CHEMBL5805 | IC50 | 7.12 | 5.92 | 76.0 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | IC50 | = | 14.0 | nM | 7.85 | Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA4... | 32786235 |
| Toll-like receptor 8 | IC50 | = | 76.0 | nM | 7.12 | Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA4... | 32786235 |
| Toll-like receptor 9 | IC50 | = | 7200.0 | nM | 5.14 | Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-indu... | 32786235 |
| Toll-like receptor 8 | IC50 | = | 19000.0 | nM | 4.72 | Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazol... | 32786235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Toll-like receptor 8 | 2 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Toll-like receptor 4 | 1 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Toll-like receptor 7 | 1 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Toll-like receptor 9 | 1 |
Data from ChEMBL 36 via Core Engine