Compound Detail
CHEMBL5555618
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CC1(C)[C@@H]2[C@H]1CN(C(=O)COc1ccc(OC(F)(F)F)cc1)[C@H]2C(=O)N[C@@H](C=O)C[C@H]1CCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5555618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBWMYPKAPIYTJQ-DUSFAAKNSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.5
MW (Da)
1.66
ALogP
6
HBA
2
HBD
114.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.92
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 8.92 | 7.495 | 1.2 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.82 | 7.82 | 15.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 11.2 | % | Rattus norvegicus |
| F | 78.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 1.2 | nM | 8.92 | Antiviral activity against SARS-CoV-2 infected in HAPEpIC cells at 0.01 MOI asse... | 38048696 |
| Replicase polyprotein 1ab | IC50 | = | 15.2 | nM | 7.82 | Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay | 38048696 |
| SARS-CoV-2 | EC50 | = | 860.0 | nM | 6.07 | 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 | ADMET | 2 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | SARS-CoV-2 | 2 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine