Compound Detail
CHEMBL4128616
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CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C(\C#N)C(N)=O)C[C@@H]1CCCNC1=O
Basic Information
| ChEMBL ID | CHEMBL4128616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPNBZKYCSYYZKC-AFEATMMKSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
680.8
MW (Da)
3.54
ALogP
7
HBA
5
HBD
192.5
PSA (Ų)
0.12
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.12
IC50 2 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural polyprotein CHEMBL4295553 | IC50 | 6.23 | 6.23 | 593.0 | 1 |
| Norovirus CHEMBL4296584 | EC50 | 6.12 | 6.12 | 750.0 | 1 |
| Human coronavirus OC43 CHEMBL5209665 | EC50 | 6.05 | 6.05 | 900.0 | 1 |
| Protease CHEMBL4295547 | IC50 | 5.93 | 5.93 | 1170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural polyprotein | IC50 | = | 593.0 | nM | 6.23 | Inhibition of Norovirus prototypic GI.1 3CL protease using HiLyte Fluor 488-labe... | 29779977 |
| Norovirus | EC50 | = | 750.0 | nM | 6.12 | Antiviral activity against Norovirus prototypic GI.1 infected in human HG23 cell... | 29779977 |
| Human coronavirus OC43 | EC50 | = | 900.0 | nM | 6.05 | Antiviral activity against Human coronavirus OC43 infected in Vero cells assesse... | 38432056 |
| Protease | IC50 | = | 1170.0 | nM | 5.93 | Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-lab... | 29779977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29779977 | 10.1016/j.bmcl.2018.05.012 | Protease | 2 |
| 29779977 | 10.1016/j.bmcl.2018.05.012 | Nonstructural polyprotein | 2 |
| 29779977 | 10.1016/j.bmcl.2018.05.012 | Norovirus | 2 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | SARS-CoV-2 | 2 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | Human coronavirus OC43 | 2 |
| 29779977 | 10.1016/j.bmcl.2018.05.012 | Huh-7 | 1 |
| 29779977 | 10.1016/j.bmcl.2018.05.012 | PBMC | 1 |
| 29779977 | 10.1016/j.bmcl.2018.05.012 | CCRF-CEM | 1 |
| 29779977 | 10.1016/j.bmcl.2018.05.012 | Vero | 1 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | Unchecked | 1 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | CCRF-CEM | 1 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | ADMET | 1 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine