Compound Detail
CHEMBL5081956
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Basic Information
| ChEMBL ID | CHEMBL5081956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUDFSTGSYHGEEV-UHFFFAOYSA-N |
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
365.2
MW (Da)
2.74
ALogP
3
HBA
3
HBD
85.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase CHEMBL4105728 | IC50 | 7.57 | 6.752 | 27.0 | 5 |
| THP-1 CHEMBL614245 | IC50 | 5.53 | 5.53 | 2950.0 | 1 |
| Cyclic GMP-AMP synthase CHEMBL4523383 | IC50 | 5.29 | 5.29 | 5150.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human cGAS | 34044539 |
| Cyclic GMP-AMP synthase | IC50 | = | 27.0 | nM | 7.57 | Inhibition of full length human cGAS expressed in Escherichia coli BL21 (DE3) in... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 27.5 | nM | 7.56 | Inhibition of human cGAS | 35635952 |
| THP-1 | IC50 | = | 2950.0 | nM | 5.53 | Cytotoxicity against human THP-1 cells assessed as cell growth inhibition | 34044539 |
| Cyclic GMP-AMP synthase | IC50 | = | 2950.0 | nM | 5.53 | Inhibition of cGAS in human THP-1 cells | 35635952 |
| Cyclic GMP-AMP synthase | IC50 | = | 2950.0 | nM | 5.53 | Inhibition of cGAS in dsDNA stimulated human THP-1 cells assessed as inhibition ... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 5150.0 | nM | 5.29 | Inhibition of mouse cGAS | 34044539 |
| Cyclic GMP-AMP synthase | IC50 | = | 5150.0 | nM | 5.29 | Inhibition of mouse cGAS | 35635952 |
| Cyclic GMP-AMP synthase | IC50 | = | 5150.0 | nM | 5.29 | Inhibition of full length mouse cGAS expressed in Escherichia coli BL21 (DE3) in... | 38619191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35635952 | 10.1016/j.ejmech.2022.114480 | Cyclic GMP-AMP synthase | 3 |
| 38619191 | 10.1021/acs.jmedchem.3c02229 | Cyclic GMP-AMP synthase | 3 |
| 34044539 | 10.1021/acs.jmedchem.1c00398 | Cyclic GMP-AMP synthase | 2 |
| 34044539 | 10.1021/acs.jmedchem.1c00398 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine