Compound Detail
CHEMBL5422898
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O=C(NC1CCCC1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL5422898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICGMMLTUQDVAST-HEZDJTGRSA-N |
2
Targets
8
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
639.7
MW (Da)
1.88
ALogP
6
HBA
4
HBD
153.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 7.07
Ki 1 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 8.08 | 8.08 | 8.4 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.07 | 6.9229 | 86.0 | 7 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 292.99 | ng.hr.mL-1 | Macaca fascicularis |
| Cmax | 102.0 | nM | Macaca fascicularis |
| T1/2 | 14.9 | hr | Macaca fascicularis |
| Tmax | 1.5 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 8.4 | nM | 8.08 | Inhibition of SARS-CoV-2 MPro | 37972434 |
| SARS-CoV-2 | EC50 | = | 86.0 | nM | 7.07 | Antiviral activity against SARS-CoV-2 Omicron BA.1 infected in African green mon... | 38048696 |
| SARS-CoV-2 | EC50 | = | 95.0 | nM | 7.02 | Antiviral activity against SARS-CoV-2 | 37972434 |
| SARS-CoV-2 | EC50 | = | 95.0 | nM | 7.02 | Antiviral activity against wild type SARS-CoV-2 infected in African green monkey... | 38048696 |
| SARS-CoV-2 | EC50 | = | 97.0 | nM | 7.01 | Antiviral activity against SARS-CoV-2 Delta infected in African green monkey Ver... | 38048696 |
| SARS-CoV-2 | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against SARS-CoV-2 Alpha infected in African green monkey Ver... | 38048696 |
| SARS-CoV-2 | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against SARS-CoV-2 Omicron BA.5 infected in African green mon... | 38048696 |
| SARS-CoV-2 | EC50 | = | 277.0 | nM | 6.56 | Antiviral activity against SARS-CoV-2 Beta infected in African green monkey Vero... | 38048696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38048696 | 10.1016/j.ejmech.2023.115979 | SARS-CoV-2 | 6 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | ADMET | 4 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | Replicase polyprotein 1ab | 2 |
| 37972434 | 10.1016/j.bmc.2023.117531 | Replicase polyprotein 1ab | 1 |
| 37972434 | 10.1016/j.bmc.2023.117531 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine