Compound Detail
CHEMBL4873590
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O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ocnc4C(F)(F)F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4873590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZOQLNKQJLJRJD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
557.9
MW (Da)
4.18
ALogP
8
HBA
2
HBD
135.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 105.0 | nM | 6.98 | Inhibition of recombinant SARS-CoV-2 main protease using Dabcyl-KTSAVLQ-SGFRKM-E... | 34408808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34408808 | 10.1021/acsmedchemlett.1c00326 | SARS-CoV-2 | 2 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | Unchecked | 1 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | ADMET | 1 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | Vero C1008 | 1 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | 16HBE14o- | 1 |
Data from ChEMBL 36 via Core Engine