Compound Detail
CHEMBL5564996
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O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(Cl)cc1Cl)C(=O)CF
Basic Information
| ChEMBL ID | CHEMBL5564996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWGRMKHDNYYATC-JFAOBLJGSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.4
MW (Da)
2.55
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.62
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 55.1 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 18.0 | nM | 7.75 | Inhibition of recombinant SARS-CoV-2 3CLp using fluorogenic substrate by micropl... | 38048696 |
| SARS-CoV-2 | EC50 | = | 240.0 | nM | 6.62 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 38048696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38048696 | 10.1016/j.ejmech.2023.115979 | SARS-CoV-2 | 1 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | Replicase polyprotein 1ab | 1 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine