Compound Detail
CHEMBL4544112
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Nc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3F)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)c2n1
Basic Information
| ChEMBL ID | CHEMBL4544112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEQZFQSKPLTLNX-MTZWDDMOSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
691.4
MW (Da)
-1.78
ALogP
20
HBA
7
HBD
335.4
PSA (Ų)
0.11
QED
3
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stimulator of interferon genes protein CHEMBL4523377 | EC50 | 7.7 | 6.814 | 20.0 | 5 |
| Unchecked CHEMBL612545 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stimulator of interferon genes protein | EC50 | = | 20.0 | nM | 7.7 | Activation of recombinant human wild-type STING expressed in 293T cells measured... | 31715099 |
| Stimulator of interferon genes protein | EC50 | = | 30.0 | nM | 7.52 | Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in ... | 31715099 |
| Stimulator of interferon genes protein | EC50 | = | 40.0 | nM | 7.4 | Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expresse... | 31715099 |
| Stimulator of interferon genes protein | EC50 | = | 130.0 | nM | 6.89 | Activation of recombinant human STING haplotype R293Q mutant expressed in 293T c... | 31715099 |
| Unchecked | EC50 | = | 170.0 | nM | 6.77 | Activation of recombinant human STING haplotype R232H mutant expressed in 293T c... | 31715099 |
| Stimulator of interferon genes protein | EC50 | = | 27600.0 | nM | 4.56 | Activation of recombinant human wild-type STING expressed in 293T cells incubate... | 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