Compound Detail
CHEMBL5207119
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O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5207119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUBKCPHJCHQJTP-BQFCYCMXSA-N |
2
Targets
2
Activities
2
Assay Types
10
PK Parameters
4
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
1.28
ALogP
4
HBA
4
HBD
120.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.28
IC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.28 | 6.28 | 520.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 41500.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 14900.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 17.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 4.01 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 5749.51 | nM | Mus musculus |
| F | 85.0 | % | Mus musculus |
| T1/2 | 4.4 | hr | Mus musculus |
| T1/2 | 7.6 | hr | Rattus norvegicus |
| T1/2 | 5.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 53.0 | nM | 7.28 | Inhibition of N-terminal recombinant SARS CoV 2 3CL protease expressed in Escher... | 33186044 |
| SARS-CoV-2 | EC50 | = | 520.0 | nM | 6.28 | Antiviral activity against SARS CoV-2 infected in African green monkey Vero cell... | 33186044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33186044 | 10.1021/acs.jmedchem.0c01140 | ADMET | 10 |
| 33186044 | 10.1021/acs.jmedchem.0c01140 | SARS-CoV-2 | 1 |
| 33186044 | 10.1021/acs.jmedchem.0c01140 | Replicase polyprotein 1ab | 1 |
| 33186044 | 10.1021/acs.jmedchem.0c01140 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine