Compound Detail
CHEMBL5078524
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Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1
Basic Information
| ChEMBL ID | CHEMBL5078524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKMUHQIDVVOXHQ-HXUWFJFHSA-N |
3
Targets
5
Activities
3
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
5.63
ALogP
5
HBA
4
HBD
65.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.85
IC50 2 meas. best 6.41
Kd 1 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.63 | 6.63 | 235.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.85 | 5.725 | 1400.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 305.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 15067.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 448.0 | ng.hr.mL-1 | Mesocricetus auratus |
| AUC | 10900.0 | ng.hr.mL-1 | Mesocricetus auratus |
| CL | 111.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 75.0 | mL.min-1.kg-1 | Mesocricetus auratus |
| Cmax | 12543.48 | nM | Mus musculus |
| T1/2 | 60.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 235.0 | nM | 6.63 | Binding affinity to CMS sensor chip immobilized His-tagged SARS-CoV-2 PLpro asse... | 34665619 |
| Unchecked | IC50 | = | 390.0 | nM | 6.41 | Inhibition of SARS-CoV-2 PLpro using Z-RLRGG-AMC as substrate preincubated for 1... | 34665619 |
| Replicase polyprotein 1ab | IC50 | = | 390.0 | nM | 6.41 | Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residue... | 39102360 |
| SARS-CoV-2 | EC50 | = | 1400.0 | nM | 5.85 | Antiviral activity against SARS-COV-2 USA/WA1/2020 in human A549 cells overexpre... | 34665619 |
| SARS-CoV-2 | EC50 | = | 2500.0 | nM | 5.6 | 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 | ADMET | 18 |
| 34665619 | 10.1021/acs.jmedchem.1c01307 | Unchecked | 5 |
| 39102360 | 10.1021/acs.jmedchem.4c00378 | SARS-CoV-2 | 5 |
| 34665619 | 10.1021/acs.jmedchem.1c01307 | A549 | 3 |
| 34665619 | 10.1021/acs.jmedchem.1c01307 | ADMET | 2 |
| 34665619 | 10.1021/acs.jmedchem.1c01307 | SARS-CoV-2 | 1 |
| 39102360 | 10.1021/acs.jmedchem.4c00378 | Replicase polyprotein 1ab | 1 |
| 39102360 | 10.1021/acs.jmedchem.4c00378 | A549 | 1 |
Data from ChEMBL 36 via Core Engine