Compound Detail
CHEMBL5201766
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CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)OC(C)(C)C)c21
Basic Information
| ChEMBL ID | CHEMBL5201766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIYRZERUGHECIE-VAWYXSNFSA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
880.0
MW (Da)
4.70
ALogP
16
HBA
5
HBD
272.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.45
IC50 2 meas. best 10.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stimulator of interferon genes protein CHEMBL4523377 | IC50 | 10.21 | 10.21 | 0.1 | 1 |
| Stimulator of interferon genes protein CHEMBL4523377 | EC50 | 9.45 | 9.075 | 0.4 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4200.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4780.0 | ng.hr.mL-1 | Mus musculus |
| CL | 35.33 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 10.54 | 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 | = | 0.0623 | nM | 10.21 | Binding affinity to recombinant human His-tagged STING by measuring fluorescent ... | 35315650 |
| Stimulator of interferon genes protein | EC50 | = | 0.3536 | nM | 9.45 | Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE ... | 35315650 |
| Stimulator of interferon genes protein | EC50 | = | 2.0 | nM | 8.7 | Activation of STING mediated immune response in human THP-1 cells assessed as in... | 35315650 |
| Cytochrome P450 3A4 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of CYP3A4 in human liver microsomes using sorafenib as cocktail probe... | 35315650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35315650 | 10.1021/acs.jmedchem.1c01795 | Stimulator of interferon genes protein | 15 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | Unchecked | 13 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | ADMET | 11 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | CT26 | 3 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | THP1-Dual | 2 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | Cytochrome P450 1A2 | 1 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | Cytochrome P450 2C9 | 1 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | Cytochrome P450 2C19 | 1 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | Cytochrome P450 2D6 | 1 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | Cytochrome P450 3A4 | 1 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | No relevant target | 1 |
| 35315650 | 10.1021/acs.jmedchem.1c01795 | Nuclear factor NF-kappa-B complex | 1 |
Data from ChEMBL 36 via Core Engine