Compound Detail
CHEMBL5181746
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N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL5181746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFIODQVJUOZGOV-DPIFWWNASA-N |
| Parent Compound | CHEMBL4521873 |
| Active Moiety | CHEMBL4521873 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
686.4
MW (Da)
-1.93
ALogP
20
HBA
6
HBD
318.6
PSA (Ų)
0.12
QED
3
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.8
IC50 1 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stimulator of interferon genes protein CHEMBL4523377 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Stimulator of interferon genes protein CHEMBL4523377 | EC50 | 5.8 | 5.8 | 1570.0 | 1 |
| Stimulator of interferon genes protein CHEMBL4523311 | EC50 | 4.97 | 4.97 | 10800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stimulator of interferon genes protein | IC50 | = | 2.9 | nM | 8.54 | Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubat... | 35332774 |
| Stimulator of interferon genes protein | EC50 | = | 1570.0 | nM | 5.8 | Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in... | 35332774 |
| Stimulator of interferon genes protein | EC50 | = | 10800.0 | nM | 4.97 | Agonist activity at STING HAQ variant in mouse BMDC cells assessed as increase i... | 35332774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35332774 | 10.1021/acs.jmedchem.1c02197 | Stimulator of interferon genes protein | 8 |
Data from ChEMBL 36 via Core Engine