Compound Detail
CHEMBL5559003
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Basic Information
| ChEMBL ID | CHEMBL5559003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NELMAQCQYVSAFW-IBGZPJMESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
1.62
ALogP
6
HBA
1
HBD
94.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.54
IC50 1 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.65 | 6.65 | 226.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.57 | 6.57 | 270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 29.0 | nM | 7.54 | Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate inc... | 38753594 |
| Replicase polyprotein 1ab | IC50 | = | 226.0 | nM | 6.65 | Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate... | 38753594 |
| Cathepsin B | Ki | = | 270.0 | nM | 6.57 | Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incu... | 38753594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Replicase polyprotein 1ab | 3 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Procathepsin L | 2 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Cathepsin B | 2 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Cathepsin S | 2 |
Data from ChEMBL 36 via Core Engine