Compound Detail
CHEMBL1999446
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Basic Information
| ChEMBL ID | CHEMBL1999446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRMYHMGBFVARON-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
3.02
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.19
IC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase CHEMBL4523383 | Kd | 7.19 | 6.9 | 64.0 | 3 |
| Cyclic GMP-AMP synthase CHEMBL4105728 | IC50 | 5.72 | 5.72 | 1890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase | Kd | = | 64.0 | nM | 7.19 | Binding affinity to mouse CGAS in presence of dsDNA by isothermal titration calo... | 32206239 |
| Cyclic GMP-AMP synthase | Kd | = | 104.0 | nM | 6.98 | Competitive binding affinity to mouse CGAS using GTP as substrate in presence of... | 32206239 |
| Cyclic GMP-AMP synthase | Kd | = | 298.2 | nM | 6.53 | Competitive binding affinity to mouse CGAS using ATP as substrate in presence of... | 32206239 |
| Cyclic GMP-AMP synthase | IC50 | = | 1890.0 | nM | 5.72 | Inhibition of cGAS (unknown origin) | 35635952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32206239 | 10.1039/C8MD00555A | Cyclic GMP-AMP synthase | 3 |
| 35635952 | 10.1016/j.ejmech.2022.114480 | Cyclic GMP-AMP synthase | 1 |
Data from ChEMBL 36 via Core Engine