Compound Detail
CHEMBL4129318
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CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
Basic Information
| ChEMBL ID | CHEMBL4129318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGCVAYCQZFQAMB-QMMMHVTISA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
614.7
MW (Da)
3.81
ALogP
6
HBA
4
HBD
142.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.38
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural polyprotein CHEMBL4295553 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Protease CHEMBL4295547 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Norovirus CHEMBL4296584 | EC50 | 6.38 | 6.38 | 420.0 | 1 |
| Human coronavirus OC43 CHEMBL5209665 | EC50 | 6.16 | 6.16 | 700.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural polyprotein | IC50 | = | 80.0 | nM | 7.1 | Inhibition of Norovirus prototypic GI.1 3CL protease using HiLyte Fluor 488-labe... | 29779977 |
| Protease | IC50 | = | 150.0 | nM | 6.82 | Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-lab... | 29779977 |
| Norovirus | EC50 | = | 420.0 | nM | 6.38 | Antiviral activity against Norovirus prototypic GI.1 infected in human HG23 cell... | 29779977 |
| Human coronavirus OC43 | EC50 | = | 700.0 | nM | 6.16 | Antiviral activity against Human coronavirus OC43 infected in Vero cells assesse... | 38432056 |
| SARS-CoV-2 | EC50 | = | 2600.0 | nM | 5.58 | Antiviral activity against SARS-CoV-2 infected in Vero cells assessed as reducti... | 38432056 |
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