Compound Detail
CHEMBL4645661
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COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)cc3)c2n1
Basic Information
| ChEMBL ID | CHEMBL4645661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBAXVFHKCUHXIC-YWVGKLDKSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
682.6
MW (Da)
-4.46
ALogP
19
HBA
10
HBD
306.7
PSA (Ų)
0.08
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL6085 | EC50 | 7.0 | 6.665 | 99.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | EC50 | = | 99.0 | nM | 7.0 | Agonist activity at TLR7 in mouse BMDC cells assessed as immunostimulatory activ... | 31864800 |
| Toll-like receptor 7 | EC50 | = | 136.0 | nM | 6.87 | Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory a... | 31864800 |
| Toll-like receptor 7 | EC50 | = | 277.0 | nM | 6.56 | Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory a... | 31864800 |
| Toll-like receptor 7 | EC50 | = | 585.0 | nM | 6.23 | Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory a... | 31864800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31864800 | 10.1016/j.bmcl.2019.126840 | Toll-like receptor 7 | 7 |
Data from ChEMBL 36 via Core Engine