Compound Detail
CHEMBL5569271
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O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)(F)F)c5)c4c3C2)C1
Basic Information
| ChEMBL ID | CHEMBL5569271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWENCTJTILIUOZ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
8
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.3
MW (Da)
5.26
ALogP
3
HBA
2
HBD
69.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase CHEMBL4105728 | IC50 | 5.35 | 5.35 | 4450.0 | 2 |
| Cyclic GMP-AMP synthase CHEMBL4523383 | IC50 | 4.94 | 4.94 | 11400.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1072.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 920.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 15.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.223 | ug.mL-1 | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
| T1/2 | 3.36 | hr | Rattus norvegicus |
| T1/2 | 1.82 | hr | Rattus norvegicus |
| Tmax | 0.667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase | IC50 | = | 4450.0 | nM | 5.35 | Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cG... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 4450.0 | nM | 5.35 | Inhibition of cGAS in dsDNA activated human THP1-Dual cells preincubated for 1 h... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 11400.0 | nM | 4.94 | Inhibition of cGAS in mouse RAW-Lucia ISG cells preincubated for 1 hr followed b... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 11400.0 | nM | 4.94 | Inhibition of cGAS in dsDNA activated mouse RAW-Lucia ISG cells preincubated for... | 38619191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38619191 | 10.1021/acs.jmedchem.3c02229 | ADMET | 11 |
| 38619191 | 10.1021/acs.jmedchem.3c02229 | Cyclic GMP-AMP synthase | 6 |
| 38619191 | 10.1021/acs.jmedchem.3c02229 | THP1-Dual | 1 |
Data from ChEMBL 36 via Core Engine