Compound Detail
CHEMBL5187622
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CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
Basic Information
| ChEMBL ID | CHEMBL5187622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSBLZPMDRDWBNZ-BQYQJAHWSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
826.0
MW (Da)
3.56
ALogP
16
HBA
4
HBD
237.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.92
IC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stimulator of interferon genes protein CHEMBL4523377 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Stimulator of interferon genes protein CHEMBL4523377 | EC50 | 8.92 | 8.92 | 1.2 | 1 |
| Stimulator of interferon genes protein CHEMBL4523311 | EC50 | 4.48 | 4.48 | 32820.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 701.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 711.0 | ng.hr.mL-1 | Mus musculus |
| CL | 26.3 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 1.62 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stimulator of interferon genes protein | IC50 | = | 0.6 | nM | 9.22 | Binding affinity to His6-tagged human wild type STING R232 variant by homogeneou... | 35671593 |
| Stimulator of interferon genes protein | EC50 | = | 1.2 | nM | 8.92 | Agonist activity at STING in human THP1-Dual cells assessed as ISG activation in... | 35671593 |
| Stimulator of interferon genes protein | EC50 | = | 32820.0 | nM | 4.48 | Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as ISG activatio... | 35671593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35671593 | 10.1016/j.ejmech.2022.114482 | Stimulator of interferon genes protein | 23 |
| 35671593 | 10.1016/j.ejmech.2022.114482 | ADMET | 6 |
| 35671593 | 10.1016/j.ejmech.2022.114482 | CT26 | 6 |
| 35671593 | 10.1016/j.ejmech.2022.114482 | Unchecked | 2 |
| 35671593 | 10.1016/j.ejmech.2022.114482 | 4T1 | 2 |
Data from ChEMBL 36 via Core Engine