Compound Detail
CHEMBL5583811
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Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2cc(C)c(CNC3CCCC3)s2)c1
Basic Information
| ChEMBL ID | CHEMBL5583811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFLNUVXDLSHPLZ-OAQYLSRUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
5.94
ALogP
5
HBA
4
HBD
65.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.64
IC50 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 650.0 | nM | 6.19 | Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residue... | 39102360 |
| SARS-CoV-2 | EC50 | = | 2300.0 | nM | 5.64 | Antiviral activity against SARS-CoV-2 Omicron BA.1 variant infected in human A54... | 39102360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39102360 | 10.1021/acs.jmedchem.4c00378 | Replicase polyprotein 1ab | 1 |
| 39102360 | 10.1021/acs.jmedchem.4c00378 | SARS-CoV-2 | 1 |
| 39102360 | 10.1021/acs.jmedchem.4c00378 | A549 | 1 |
| 39102360 | 10.1021/acs.jmedchem.4c00378 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine