Compound Detail
CHEMBL5401883
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C#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL5401883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSGYGAIQPMBZCX-FHULIHMCSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
1.21
ALogP
4
HBA
3
HBD
107.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.2
EC50 1 meas. best 4.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.2 | 6.3325 | 63.0 | 4 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.59 | 4.59 | 25700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 63.0 | nM | 7.2 | Inhibition of hexa-His tagged SARS-COV2 main protease expressed in Escherichia c... | 37595260 |
| Replicase polyprotein 1ab | IC50 | = | 140.0 | nM | 6.85 | Inhibition of C-terminal recombinant SARS-CoV-2 main protease using ALNDFSNSGSDV... | 36757959 |
| Replicase polyprotein 1ab | IC50 | = | 330.0 | nM | 6.48 | Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in E... | 37595260 |
| Replicase polyprotein 1ab | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of hexa-His tagged SARS-COV2 main protease expressed in Escherichia c... | 37595260 |
| SARS-CoV-2 | EC50 | = | 25700.0 | nM | 4.59 | Antiviral activity against SARS-CoV-2 Victoria infected in African green monkey ... | 36757959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37595260 | 10.1021/acs.jmedchem.3c00810 | Replicase polyprotein 1ab | 4 |
| 36757959 | 10.1021/acs.jmedchem.2c01627 | Replicase polyprotein 1ab | 2 |
| 37595260 | 10.1021/acs.jmedchem.3c00810 | SARS-CoV-2 | 2 |
| 36757959 | 10.1021/acs.jmedchem.2c01627 | SARS-CoV-2 | 1 |
| 36757959 | 10.1021/acs.jmedchem.2c01627 | Vero C1008 | 1 |
| 36757959 | 10.1021/acs.jmedchem.2c01627 | Unchecked | 1 |
| 37595260 | 10.1021/acs.jmedchem.3c00810 | Cathepsin B | 1 |
| 37595260 | 10.1021/acs.jmedchem.3c00810 | Cathepsin K | 1 |
| 37595260 | 10.1021/acs.jmedchem.3c00810 | Procathepsin L | 1 |
| 37595260 | 10.1021/acs.jmedchem.3c00810 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine