Compound Detail
CHEMBL5612485
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C[C@H]1CN2CC[C@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)COCCCCC2=O
Basic Information
| ChEMBL ID | CHEMBL5612485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSSFUESIVBIHPL-ROBHXDBVSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
674.7
MW (Da)
5.54
ALogP
10
HBA
1
HBD
136.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase CHEMBL4105728 | IC50 | 9.36 | 7.9725 | 0.4 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase | IC50 | = | 0.44 | nM | 9.36 | Inhibition of cGAS in human THP-1 cells expressed in baculovirus infected insect... | 39291025 |
| Cyclic GMP-AMP synthase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of cGAS in dsDNA stimulated human Whole blood cell by measuring IFNal... | 39291025 |
| Cyclic GMP-AMP synthase | IC50 | = | 2.1 | nM | 8.68 | Inhibition of N-terminal 6His-SUMO tagged human cGAS (1 to 522 residues) extract... | 39291025 |
| Cyclic GMP-AMP synthase | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of cGAS in human THP-1 cells using cGAMP as substrate incubated for 1... | 39291025 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39291025 | 10.1021/acsmedchemlett.4c00392 | Cyclic GMP-AMP synthase | 5 |
Data from ChEMBL 36 via Core Engine