Compound Detail
CHEMBL510559
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Basic Information
| ChEMBL ID | CHEMBL510559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYLOEMFGLQBHPE-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
272.7
MW (Da)
3.44
ALogP
3
HBA
1
HBD
55.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
EC50 2 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| SARS-CoV CHEMBL4303836 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Replicase polyprotein 1a CHEMBL3927 | EC50 | 4.62 | 4.62 | 24000.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.36 | 4.36 | 43700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 200.0 | nM | 6.7 | Inhibition of SARS-CoV-2 3CL protease | 26878082 |
| SARS-CoV | IC50 | = | 310.0 | nM | 6.51 | Antiviral activity against SARS-CoV Urbani in african green monkey Vero E6 cells... | 18796354 |
| Unchecked | IC50 | = | 310.0 | nM | 6.51 | Inhibition of SARS-CoV-2 3CL protease using HiyteFluor-488ESATL-QSGLRKAK-(QXL)-N... | 34528437 |
| Replicase polyprotein 1a | EC50 | = | 24000.0 | nM | 4.62 | Inhibition of SARS 3Clpro measured by rate of reaction | 18796354 |
| SARS-CoV-2 | EC50 | = | 43700.0 | nM | 4.36 | Antiviral activity against SARS-CoV-2 JPN/TY/WK-251 infected in Vero E6 cells af... | 34528437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18407505 | 10.1016/j.bmc.2008.03.059 | Unchecked | 3 |
| 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 |
| 26878082 | 10.1021/acs.jmedchem.5b01461 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine