Compound Detail
CHEMBL1790039
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CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.O=S(=O)([O-])O
Basic Information
| ChEMBL ID | CHEMBL1790039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNBFNNNWANBMTI-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1589793 |
| Active Moiety | CHEMBL1589793 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
385.6
MW (Da)
5.95
ALogP
1
HBA
0
HBD
6.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CHO CHEMBL613853 | IC50 | 6.74 | 6.74 | 180.7 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.82 | 5.82 | 1509.0 | 1 |
| Beta Lactamase CHEMBL1293246 | IC50 | 5.32 | 5.32 | 4752.0 | 1 |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CHO | IC50 | = | 180.65 | nM | 6.74 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... | - |
| Toll-like receptor 9 | IC50 | = | 1509.0 | nM | 5.82 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Beta Lactamase | IC50 | = | 4752.0 | nM | 5.32 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 11700.0 | nM | 4.93 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine