Compound Detail
CHEMBL496316
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O=C(Oc1cncc(Cl)c1)c1ccc2c(ccn2S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
Basic Information
| ChEMBL ID | CHEMBL496316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXKXHISGOOZAGB-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.9
MW (Da)
4.05
ALogP
8
HBA
0
HBD
121.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
EC50 1 meas. best 4.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV CHEMBL4303836 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.16 | 4.16 | 69800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV | IC50 | = | 89.0 | nM | 7.05 | Antiviral activity against SARS-CoV Urbani in african green monkey Vero E6 cells... | 18796354 |
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Inhibition of SARS-CoV-2 3CL protease using HiyteFluor-488ESATL-QSGLRKAK-(QXL)-N... | 34528437 |
| SARS-CoV-2 | EC50 | = | 69800.0 | nM | 4.16 | Antiviral activity against SARS-CoV-2 JPN/TY/WK-251 infected in Vero E6 cells af... | 34528437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18796354 | 10.1016/j.bmcl.2008.08.082 | Replicase polyprotein 1a | 1 |
| 18796354 | 10.1016/j.bmcl.2008.08.082 | SARS-CoV | 1 |
| 34528437 | 10.1021/acs.jmedchem.1c01214 | Unchecked | 1 |
| 34528437 | 10.1021/acs.jmedchem.1c01214 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine