Compound Detail
CHEMBL5091113
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Basic Information
| ChEMBL ID | CHEMBL5091113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUSJRQVEHUHMRQ-WOJBJXKFSA-N |
4
Targets
7
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.23
ALogP
4
HBA
3
HBD
65.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 8 CHEMBL5805 | IC50 | 10.1 | 9.28 | 0.1 | 3 |
| Toll-like receptor 7 CHEMBL6085 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 8.31 | 8.23 | 4.9 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 304.0 | nM.hr/mg/kg | Mus musculus |
| CL | 55.0 | mL.min-1.kg-1 | Mus musculus |
| F | 38.0 | % | Mus musculus |
| MRT | 2.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 8 | IC50 | = | 0.08 | nM | 10.1 | Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhi... | 35450354 |
| Toll-like receptor 8 | IC50 | = | 0.6 | nM | 9.22 | Antagonist activity at human TLR8 expressed in human whole blood assessed as inh... | 35450354 |
| Toll-like receptor 7 | IC50 | = | 2.0 | nM | 8.7 | Antagonist activity at mouse TLR7 expressed in human whole blood assessed as inh... | 35450354 |
| Toll-like receptor 8 | IC50 | = | 3.0 | nM | 8.52 | Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay | 35450354 |
| Toll-like receptor 7 | IC50 | = | 4.9 | nM | 8.31 | Antagonist activity at human TLR7 expressed in human whole blood assessed as inh... | 35450354 |
| Toll-like receptor 7 | IC50 | = | 7.0 | nM | 8.15 | Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhi... | 35450354 |
| Toll-like receptor 9 | IC50 | = | 390.0 | nM | 6.41 | Antagonist activity at human TLR9 expressed in human whole blood assessed as inh... | 35450354 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35450354 | 10.1021/acsmedchemlett.1c00696 | ADMET | 10 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | Toll-like receptor 7 | 4 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | Toll-like receptor 8 | 3 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | Mus musculus | 3 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | No relevant target | 2 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | Toll-like receptor 9 | 2 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | Toll-like receptor 4 | 2 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine