Compound Detail
CHEMBL225515
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Basic Information
| ChEMBL ID | CHEMBL225515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJTINUKMKJKLBT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
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 2 meas. best 7.19
Ki 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Replicase polyprotein 1a CHEMBL3927 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1a | IC50 | = | 65.0 | nM | 7.19 | Inhibition of SARS coronavirus 3C-like protease | 17381079 |
| Replicase polyprotein 1ab | IC50 | = | 65.0 | nM | 7.19 | Inhibition of N terminal his tagged SARS-CoV-2 3CL protease by FRET assay | 26878082 |
| Replicase polyprotein 1a | Ki | = | 65.0 | nM | 7.19 | Inhibition of SARS coronavirus Chymotrypsin-like protease | 23747811 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18407505 | 10.1016/j.bmc.2008.03.059 | Unchecked | 3 |
| 17381079 | 10.1021/jm061425k | Replicase polyprotein 1a | 2 |
| 23747811 | 10.1016/j.ejmech.2013.05.005 | Replicase polyprotein 1a | 1 |
| 26878082 | 10.1021/acs.jmedchem.5b01461 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine