Compound Detail
CHEMBL4641604
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Basic Information
| ChEMBL ID | CHEMBL4641604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQHSDIUUVPLPDO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
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 3 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Toll-like receptor 8 CHEMBL5805 | IC50 | 7.41 | 6.42 | 39.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | IC50 | = | 28.0 | nM | 7.55 | Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA4... | 32786235 |
| Toll-like receptor 8 | IC50 | = | 39.0 | nM | 7.41 | Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA4... | 32786235 |
| Toll-like receptor 8 | IC50 | = | 3700.0 | nM | 5.43 | 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 | No relevant target | 3 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | ADMET | 3 |
| 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 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine