Compound Detail
CHEMBL5612416
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C[C@H]1CN2CC[C@@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1cc(Cl)ccc13)CCOCCCC2=O
Basic Information
| ChEMBL ID | CHEMBL5612416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLXCKGVUCDJWGF-KEBMUCTBSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
693.6
MW (Da)
5.91
ALogP
10
HBA
1
HBD
136.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase CHEMBL4105728 | IC50 | 8.62 | 7.44 | 2.4 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase | IC50 | = | 2.4 | nM | 8.62 | Inhibition of cGAS in human THP-1 cells expressed in baculovirus infected insect... | 39291025 |
| Cyclic GMP-AMP synthase | IC50 | = | 4.5 | nM | 8.35 | Inhibition of N-terminal 6His-SUMO tagged human cGAS (1 to 522 residues) extract... | 39291025 |
| Cyclic GMP-AMP synthase | IC50 | = | 17.0 | nM | 7.77 | Inhibition of cGAS in dsDNA stimulated human Whole blood cell by measuring IFNal... | 39291025 |
| Cyclic GMP-AMP synthase | IC50 | = | 9500.0 | nM | 5.02 | 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