Compound Detail
CHEMBL5571941
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Nc1cc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)ccn1
Basic Information
| ChEMBL ID | CHEMBL5571941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMOJGMOJJOAEST-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
3.82
ALogP
4
HBA
3
HBD
95.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase CHEMBL4523383 | IC50 | 5.33 | 5.33 | 4710.0 | 2 |
| Cyclic GMP-AMP synthase CHEMBL4105728 | IC50 | 5.19 | 5.19 | 6450.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase | IC50 | = | 4710.0 | nM | 5.33 | Inhibition of cGAS in mouse RAW-Lucia ISG cells preincubated for 1 hr followed b... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 4710.0 | nM | 5.33 | Inhibition of cGAS in dsDNA activated mouse RAW-Lucia ISG cells preincubated for... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 6450.0 | nM | 5.19 | Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cG... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 6450.0 | nM | 5.19 | Inhibition of cGAS in dsDNA activated human THP1-Dual cells preincubated for 1 h... | 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