Compound Detail
CHEMBL5583962
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O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5cnn(C(F)F)c5)c4c3C2)C1
Basic Information
| ChEMBL ID | CHEMBL5583962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXTKCSAOBPWHAH-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
469.3
MW (Da)
4.43
ALogP
4
HBA
2
HBD
74.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase CHEMBL4105728 | IC50 | 5.24 | 5.24 | 5800.0 | 2 |
| Cyclic GMP-AMP synthase CHEMBL4523383 | IC50 | 5.06 | 5.06 | 8690.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cG... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of cGAS in dsDNA activated human THP1-Dual cells preincubated for 1 h... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 8690.0 | nM | 5.06 | Inhibition of cGAS in mouse RAW-Lucia ISG cells preincubated for 1 hr followed b... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 8690.0 | nM | 5.06 | Inhibition of cGAS in dsDNA activated mouse RAW-Lucia ISG cells preincubated for... | 38619191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38619191 | 10.1021/acs.jmedchem.3c02229 | Cyclic GMP-AMP synthase | 6 |
| 38619191 | 10.1021/acs.jmedchem.3c02229 | THP1-Dual | 1 |
Data from ChEMBL 36 via Core Engine