Compound Detail
CHEMBL4062994
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Basic Information
| ChEMBL ID | CHEMBL4062994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKXZKHWYSVITSF-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
312.3
MW (Da)
0.92
ALogP
6
HBA
3
HBD
116.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.97
Kd 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase CHEMBL4105728 | Kd | 5.17 | 5.17 | 6700.0 | 1 |
| Cyclic GMP-AMP synthase CHEMBL4105728 | IC50 | 4.97 | 4.825 | 10600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase | Kd | = | 6700.0 | nM | 5.17 | Binding affinity to human cGAS (2 to 522 residues) expressed in Sf9 insect cells... | 28934246 |
| Cyclic GMP-AMP synthase | IC50 | = | 10600.0 | nM | 4.97 | Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells asses... | 28934246 |
| Cyclic GMP-AMP synthase | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells asses... | 28934246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28934246 | 10.1371/journal.pone.0184843 | Cyclic GMP-AMP synthase | 4 |
| 28934246 | 10.1371/journal.pone.0184843 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine