Compound Detail
CHEMBL5283903
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
Basic Information
| ChEMBL ID | CHEMBL5283903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBCPHEXAYKLYSQ-LFBFJMOVSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
599.7
MW (Da)
1.72
ALogP
7
HBA
5
HBD
171.8
PSA (Ų)
0.18
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.96
Ki 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.96 | 4.96 | 11100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 13.0 | nM | 7.89 | Binding affinity to C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 Ma... | 36169610 |
| SARS-CoV-2 | EC50 | = | 11100.0 | nM | 4.96 | Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in African green mon... | 36169610 |
| SARS-CoV-2 | EC50 | = | 11100.0 | nM | 4.96 | Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in Vero E6 cells ass... | 37244162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Replicase polyprotein 1ab | 2 |
| 36169610 | 10.1021/acs.jmedchem.2c01005 | SARS-CoV-2 | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine