Compound Detail
CHEMBL5573599
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O=C(CO)N1CC[C@@]2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
Basic Information
| ChEMBL ID | CHEMBL5573599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXJAKMBSZUGJQA-OAQYLSRUSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
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 3 meas. best 8.22
Kd 1 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase CHEMBL4105728 | IC50 | 8.22 | 6.88 | 6.0 | 2 |
| Cyclic GMP-AMP synthase CHEMBL4105728 | Kd | 6.84 | 6.84 | 146.0 | 1 |
| Cyclic GMP-AMP synthase CHEMBL4523383 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclic GMP-AMP synthase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of full length recombinant human cGAS expressed in Escherichia coli B... | 38619191 |
| Cyclic GMP-AMP synthase | Kd | = | 146.0 | nM | 6.84 | Binding affinity to human cGAS assessed as dissociation constant measured upto 2... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of cGAS in dsDNA activated mouse RAW-Lucia ISG cells preincubated for... | 38619191 |
| Cyclic GMP-AMP synthase | IC50 | = | 2870.0 | nM | 5.54 | 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 | Mus musculus | 19 |
| 38619191 | 10.1021/acs.jmedchem.3c02229 | Unchecked | 15 |
| 38619191 | 10.1021/acs.jmedchem.3c02229 | Cyclic GMP-AMP synthase | 14 |
| 38619191 | 10.1021/acs.jmedchem.3c02229 | THP1-Dual | 1 |
Data from ChEMBL 36 via Core Engine