Compound Detail
CHEMBL210525
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Basic Information
| ChEMBL ID | CHEMBL210525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPFRLUKDHMINPH-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
232.2
MW (Da)
0.72
ALogP
3
HBA
1
HBD
80.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.99
Ki 2 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Replicase polyprotein 1a CHEMBL3927 | Ki | 4.6 | 4.6 | 25000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of SARS CoV2 C-terminal His6-tagged 3CL protease expressed in Escheri... | 32798789 |
| Replicase polyprotein 1a | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of SARS CoV 3C-like protease | 16759084 |
| Replicase polyprotein 1a | Ki | = | 25000.0 | nM | 4.6 | Inhibition of SARS CoV 3C-like protease | 16759084 |
| Replicase polyprotein 1a | Ki | = | 25118.86 | nM | 4.6 | Inhibition of SARS CoV 3C-like protease | 16759084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759084 | 10.1021/jm0602357 | Replicase polyprotein 1a | 3 |
| 32798789 | 10.1016/j.ejmech.2020.112702 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine