Compound Detail
CHEMBL5549898
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CN(C(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
Basic Information
| ChEMBL ID | CHEMBL5549898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APTHLSASJXHTAY-WIOPSUGQSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
602.1
MW (Da)
4.91
ALogP
6
HBA
2
HBD
105.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.65
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 7.65 | 7.65 | 22.5 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 7.01 | 7.01 | 98.1 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 6.75 | 6.75 | 178.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 4.0 | nM | 8.4 | Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate... | 38753594 |
| Cathepsin S | Ki | = | 22.5 | nM | 7.65 | Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate inc... | 38753594 |
| Cathepsin B | Ki | = | 98.1 | nM | 7.01 | Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incu... | 38753594 |
| Procathepsin L | Ki | = | 178.0 | nM | 6.75 | Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate incubated for 6... | 38753594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Replicase polyprotein 1ab | 3 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Cathepsin B | 3 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Procathepsin L | 2 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Cathepsin S | 2 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | ADMET | 1 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine