Compound Detail
CHEMBL5069521
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CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5069521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNLRGPSJVOWSQR-ZCUSHOGSSA-N |
3
Targets
4
Activities
2
Assay Types
19
PK Parameters
6
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
1.93
ALogP
6
HBA
4
HBD
146.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.37
IC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | EC50 | 7.37 | 7.37 | 43.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.75 | 5.94 | 180.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.38 | 5.38 | 4120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4637.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1321.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1378.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4651.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1338.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1390.0 | ng.hr.mL-1 | Mus musculus |
| CL | 60.2 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 8144.89 | nM | Mus musculus |
| Cmax | 2078.36 | nM | Mus musculus |
| F | 84.2 | % | Mus musculus |
| F | 96.0 | % | Mus musculus |
| MRT | 1.11 | hr | Mus musculus |
| MRT | 1.82 | hr | Mus musculus |
| MRT | 0.98 | hr | Mus musculus |
| T1/2 | 5.38 | hr | Mus musculus |
| T1/2 | 5.03 | hr | Mus musculus |
| T1/2 | 2.98 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | EC50 | = | 43.0 | nM | 7.37 | Antiviral activity against Human enterovirus 71 BrCr infected in human RD cells ... | 33872498 |
| Unchecked | IC50 | = | 180.0 | nM | 6.75 | Inhibition of SARS-CoV2 3C-like protease expressed in Escherichia coli BL21 (DE3... | 33872498 |
| SARS-CoV-2 | EC50 | = | 4120.0 | nM | 5.38 | Antiviral activity against SARS Cov-2 infected in Vero E6 cells assessed as redu... | 33872498 |
| Unchecked | IC50 | = | 7490.0 | nM | 5.13 | Inhibition of Human enterovirus 71 3C-like protease expressed in Escherichia col... | 33872498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33872498 | 10.1021/acs.jmedchem.0c02258 | ADMET | 20 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Unchecked | 2 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Enterovirus A71 | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | RD | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | SARS-CoV-2 | 1 |
| 33872498 | 10.1021/acs.jmedchem.0c02258 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine