Compound Detail
CHEMBL4634860
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Basic Information
| ChEMBL ID | CHEMBL4634860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWTASGLRYAARGP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
3.76
ALogP
5
HBA
2
HBD
89.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL6085 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Toll-like receptor 8 CHEMBL5805 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Toll-like receptor 9 CHEMBL6128 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10758.71 | ng.hr.mL-1 | Mus musculus |
| CL | 23.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3230.0 | nM | Mus musculus |
| F | 75.0 | % | Mus musculus |
| T1/2 | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | IC50 | = | 4.0 | nM | 8.4 | Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA... | 32738975 |
| Toll-like receptor 8 | IC50 | = | 68.0 | nM | 7.17 | Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazol... | 32786235 |
| Toll-like receptor 9 | IC50 | = | 1000.0 | nM | 6.0 | Antagonist activity at TLR9 in human PBMC assessed as inhibition of ODN2216-indu... | 32738975 |
| Toll-like receptor 9 | IC50 | = | 1200.0 | nM | 5.92 | Antagonist activity at TLR9 in mouse splenocytes assessed as inhibition of CpG15... | 32738975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32738975 | 10.1016/j.bmcl.2020.127366 | ADMET | 6 |
| 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 | Unchecked | 2 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Toll-like receptor 8 | 1 |
| 32738975 | 10.1016/j.bmcl.2020.127366 | Toll-like receptor 8 | 1 |
Data from ChEMBL 36 via Core Engine