Compound Detail
CHEMBL4745239
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Basic Information
| ChEMBL ID | CHEMBL4745239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYETXVFKGDZVBY-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
3.22
ALogP
7
HBA
2
HBD
99.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 8 CHEMBL5805 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Toll-like receptor 7 CHEMBL6085 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Toll-like receptor 9 CHEMBL6128 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 8 | IC50 | = | 75.0 | nM | 7.12 | Antagonist activity at TLR8 in human THP-1 cells assessed as inhibition of resiq... | 32738975 |
| Toll-like receptor 7 | IC50 | = | 200.0 | nM | 6.7 | Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-indu... | 32738975 |
| Toll-like receptor 7 | IC50 | = | 1200.0 | nM | 5.92 | Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA... | 32738975 |
| Toll-like receptor 9 | IC50 | = | 2800.0 | nM | 5.55 | Antagonist activity at TLR9 in mouse splenocytes assessed as inhibition of CpG15... | 32738975 |
| Toll-like receptor 9 | IC50 | = | 5300.0 | nM | 5.28 | Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-indu... | 32738975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32738975 | 10.1016/j.bmcl.2020.127366 | Toll-like receptor 7 | 2 |
| 32738975 | 10.1016/j.bmcl.2020.127366 | Toll-like receptor 9 | 2 |
| 32738975 | 10.1016/j.bmcl.2020.127366 | Toll-like receptor 8 | 1 |
Data from ChEMBL 36 via Core Engine