Compound Detail
CHEMBL5574373
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O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
Basic Information
| ChEMBL ID | CHEMBL5574373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXJAKMBSZUGJQA-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
8
PK Parameters
3
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 5 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase CHEMBL4105728 | IC50 | 7.16 | 6.22 | 70.0 | 2 |
| Cyclic GMP-AMP synthase CHEMBL4523383 | IC50 | 5.05 | 5.05 | 8900.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3023.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3141.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.8 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.626 | ug.mL-1 | Rattus norvegicus |
| F | 35.1 | % | Rattus norvegicus |
| T1/2 | 3.41 | hr | Rattus norvegicus |
| T1/2 | 2.46 | hr | Rattus norvegicus |
| Tmax | 1.17 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of full length recombinant human cGAS expressed in Escherichia coli B... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 5220.0 | nM | 5.28 | Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cG... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of cGAS in mouse RAW-Lucia ISG cells preincubated for 1 hr followed b... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of cGAS in dsDNA activated mouse RAW-Lucia ISG cells preincubated for... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 8900.0 | nM | 5.05 | 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 | ADMET | 11 |
| 38619191 | 10.1021/acs.jmedchem.3c02229 | Cyclic GMP-AMP synthase | 10 |
| 38619191 | 10.1021/acs.jmedchem.3c02229 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine