Compound Detail
CHEMBL4586305
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Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=S)[nH]cnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4586305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKRJBASMLGPDCC-INFSMZHSSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
691.5
MW (Da)
-1.26
ALogP
19
HBA
7
HBD
306.5
PSA (Ų)
0.10
QED
3
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stimulator of interferon genes protein CHEMBL4523377 | EC50 | 6.82 | 6.28 | 150.0 | 4 |
| Unchecked CHEMBL612545 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stimulator of interferon genes protein | EC50 | = | 150.0 | nM | 6.82 | Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in ... | 31715099 |
| Stimulator of interferon genes protein | EC50 | = | 200.0 | nM | 6.7 | Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expresse... | 31715099 |
| Stimulator of interferon genes protein | EC50 | = | 300.0 | nM | 6.52 | Activation of recombinant human wild-type STING expressed in 293T cells measured... | 31715099 |
| Unchecked | EC50 | = | 1700.0 | nM | 5.77 | Activation of recombinant human STING haplotype R232H mutant expressed in 293T c... | 31715099 |
| Stimulator of interferon genes protein | EC50 | = | 8300.0 | nM | 5.08 | Activation of recombinant human STING haplotype R293Q mutant expressed in 293T c... | 31715099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31715099 | 10.1021/acs.jmedchem.9b01062 | Stimulator of interferon genes protein | 14 |
| 31715099 | 10.1021/acs.jmedchem.9b01062 | Unchecked | 3 |
| 31715099 | 10.1021/acs.jmedchem.9b01062 | Monocyte | 1 |
Data from ChEMBL 36 via Core Engine