Compound Detail
CHEMBL4065757
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Basic Information
| ChEMBL ID | CHEMBL4065757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEMGYOQXYFNSGE-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
213.2
MW (Da)
0.89
ALogP
6
HBA
1
HBD
76.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 3.77
IC50 1 meas. best 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase CHEMBL4105728 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
| Cyclic GMP-AMP synthase CHEMBL4105728 | Kd | 3.77 | 3.77 | 170000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase | IC50 | = | 78000.0 | nM | 4.11 | Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells asses... | 28934246 |
| Cyclic GMP-AMP synthase | Kd | = | 170000.0 | nM | 3.77 | Binding affinity to human Cyclic GMP-AMP synthase (2 to 522 residues) expressed ... | 30462504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28934246 | 10.1371/journal.pone.0184843 | Cyclic GMP-AMP synthase | 3 |
| 30462504 | 10.1021/acs.jmedchem.8b01472 | Cyclic GMP-AMP synthase | 1 |
Data from ChEMBL 36 via Core Engine