Compound Detail
CHEMBL5287352
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CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
Basic Information
| ChEMBL ID | CHEMBL5287352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOQJVJROCYJTFE-VXKWHMMOSA-N |
2
Targets
6
Activities
3
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
1.84
ALogP
5
HBA
4
HBD
133.1
PSA (Ų)
0.22
QED
0
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.3
Kd 2 meas. best 6.37
IC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Kd | 6.37 | 6.145 | 425.0 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.62 | 5.62 | 2370.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.3 | 4.9933 | 5000.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 694.22 | nM | Mus musculus |
| Cmax | 379.05 | nM | Mus musculus |
| Cmax | 22.72 | ng/mg | Mus musculus |
| Cmax | 71.7 | nM | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 0.75 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Kd | = | 425.0 | nM | 6.37 | Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro expressed... | 36332548 |
| Replicase polyprotein 1ab | Kd | = | 1190.0 | nM | 5.92 | Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfect... | 36332548 |
| Replicase polyprotein 1ab | IC50 | = | 2370.0 | nM | 5.62 | Inhibition of C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in ... | 36332548 |
| SARS-CoV-2 | EC50 | = | 5000.0 | nM | 5.3 | Antiviral activity against SARS-CoV-2 UC-1074 infected in African green monkey V... | 36332548 |
| SARS-CoV-2 | EC50 | = | 5200.0 | nM | 5.28 | Antiviral activity against SARS-CoV-2 NVDBB-2220 infected in African green monke... | 36332548 |
| SARS-CoV-2 | EC50 | = | 39900.0 | nM | 4.4 | Antiviral activity against SARS-CoV-2 RG2674 infected in African green monkey Ve... | 36332548 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36332548 | 10.1016/j.ejmech.2022.114857 | ADMET | 14 |
| 36332548 | 10.1016/j.ejmech.2022.114857 | Replicase polyprotein 1ab | 7 |
| 36332548 | 10.1016/j.ejmech.2022.114857 | SARS-CoV-2 | 3 |
| 36332548 | 10.1016/j.ejmech.2022.114857 | Vero | 2 |
| 36332548 | 10.1016/j.ejmech.2022.114857 | Human betaherpesvirus 5 | 2 |
| 36332548 | 10.1016/j.ejmech.2022.114857 | Human alphaherpesvirus 3 | 2 |
| 36332548 | 10.1016/j.ejmech.2022.114857 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine