Compound Detail
CHEMBL5085458
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Basic Information
| ChEMBL ID | CHEMBL5085458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDWWBWZTNILPQF-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
3.59
ALogP
5
HBA
2
HBD
66.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
| Toll-like receptor 8 CHEMBL5805 | IC50 | 8.92 | 8.505 | 1.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | IC50 | = | 0.67 | nM | 9.17 | Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhi... | 35450354 |
| Toll-like receptor 8 | IC50 | = | 1.2 | nM | 8.92 | Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhi... | 35450354 |
| Toll-like receptor 8 | IC50 | = | 8.1 | nM | 8.09 | Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay | 35450354 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35450354 | 10.1021/acsmedchemlett.1c00696 | Toll-like receptor 8 | 2 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | Toll-like receptor 7 | 2 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine