Compound Detail
CHEMBL406405
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CC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL406405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFPHAWVFZQFOJA-JCWFFFCVSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
3.94
ALogP
4
HBA
3
HBD
108.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.14
IC50 1 meas. best 5.2
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 8.14 | 7.265 | 7.3 | 2 |
| Calpain-9 CHEMBL4523126 | IC50 | 5.2 | 5.2 | 6250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | Ki | = | 1.5 | nM | 8.82 | Inhibition of Cathepsin L (unknown origin) assessed as inhibition constant using... | 38630165 |
| SARS-CoV-2 | EC50 | = | 7.3 | nM | 8.14 | Antiviral activity against SARS CoV-2 GFP infected in african green monkey Vero ... | 38630165 |
| SARS-CoV-2 | EC50 | = | 411.0 | nM | 6.39 | Antiviral activity against SARS CoV-2 GFP infected in african green monkey Vero ... | 38630165 |
| Calpain-9 | IC50 | = | 6250.0 | nM | 5.2 | Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calp... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18024584 | 10.1073/pnas.0709695104 | H4 | 11 |
| 23611656 | 10.1021/jm301424d | HL-60 | 2 |
| 23611656 | 10.1021/jm301424d | Unchecked | 2 |
| 23611656 | 10.1021/jm301424d | Trypanosoma brucei brucei | 2 |
| 38630165 | 10.1021/acs.jmedchem.3c02351 | SARS-CoV-2 | 2 |
| 38630165 | 10.1021/acs.jmedchem.3c02351 | Procathepsin L | 2 |
Data from ChEMBL 36 via Core Engine