Compound Detail
CHEMBL4279130
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N3CCN(C)CC3)nc2cc1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4279130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQOQMPJXSXBXJK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
4.03
ALogP
9
HBA
0
HBD
83.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | IC50 | = | 10000.0 | nM | 5.0 | Antagonist activity at TLR7 (unknown origin) | 33189437 |
| Toll-like receptor 9 | IC50 | = | 10200.0 | nM | 4.99 | Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduct... | 30292896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30292896 | 10.1016/j.ejmech.2018.09.058 | Toll-like receptor 9 | 1 |
| 30292896 | 10.1016/j.ejmech.2018.09.058 | Toll-like receptor 7 | 1 |
| 33189437 | 10.1016/j.ejmech.2020.112978 | Toll-like receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine