Compound Detail
CHEMBL5558496
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)COc2ccc(Cl)cc2Cl)CCCCCOc2ccc(F)cc2CN1C#N
Basic Information
| ChEMBL ID | CHEMBL5558496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSMKRGLMOMZSEI-MHZLTWQESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
613.5
MW (Da)
5.87
ALogP
6
HBA
0
HBD
86.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.61
IC50 1 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.61 | 6.61 | 246.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 5.98 | 5.98 | 1050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 48.0 | nM | 7.32 | Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate... | 38753594 |
| Cathepsin B | Ki | = | 246.0 | nM | 6.61 | Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incu... | 38753594 |
| Cathepsin S | Ki | = | 1050.0 | nM | 5.98 | Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate inc... | 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