Compound Detail
CHEMBL5286331
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COc1ccc(OCC(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)C3(C)C)cc1F
Basic Information
| ChEMBL ID | CHEMBL5286331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITLIZQKXLAJTCO-XAHGZOFNSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
0.91
ALogP
6
HBA
2
HBD
114.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.33
IC50 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.43 | 7.43 | 37.2 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.33 | 5.33 | 4680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 37.2 | nM | 7.43 | Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay | 34798775 |
| SARS-CoV-2 | EC50 | = | 4680.0 | nM | 5.33 | Antiviral activity against SARS CoV-2 strain 107 infected in African green monke... | 34798775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Replicase polyprotein 1ab | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine