Compound Detail
CHEMBL4872510
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Cn1cc(-c2cc(-c3cc(Cl)cc(OCCC(F)(F)F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL4872510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJBVSKKPZZUOLN-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
518.9
MW (Da)
3.94
ALogP
7
HBA
1
HBD
99.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.09
IC50 1 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.09 | 6.09 | 820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 59.0 | nM | 7.23 | Inhibition of recombinant SARS-CoV-2 main protease using Dabcyl-KTSAVLQ-SGFRKM-E... | 34408808 |
| SARS-CoV-2 | EC50 | = | 820.0 | nM | 6.09 | Antiviral activity against SARS-CoV-2 infected in 16HBE14o- cells assessed as in... | 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 | No relevant target | 1 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | Vero C1008 | 1 |
| 34408808 | 10.1021/acsmedchemlett.1c00326 | 16HBE14o- | 1 |
Data from ChEMBL 36 via Core Engine