Compound Detail
CHEMBL263634
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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)OCC(=O)N1CCCc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL263634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MITOFRSPGLYHSJ-QFIPXVFZSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
3.34
ALogP
6
HBA
4
HBD
141.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.16
EC50 3 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 8.16 | 8.155 | 6.9 | 2 |
| Ebolavirus CHEMBL4434621 | EC50 | 6.71 | 6.71 | 193.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.56 | 6.56 | 273.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.96 | 4.96 | 10890.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 6.9 | nM | 8.16 | Inhibition of human recombinant Cathepsin L assessed as Kinact using Z-FR-AMC as... | 32539378 |
| Procathepsin L | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human cathepsin L | 18499453 |
| Ebolavirus | EC50 | = | 193.0 | nM | 6.71 | Antiviral activity against Ebola virus trVLP assessed as reduction in RNA synthe... | 32539378 |
| Unchecked | EC50 | = | 273.0 | nM | 6.56 | Antiviral activity against pseudovirus SARS-CoV spike protein infected in HeLa c... | 32539378 |
| SARS-CoV-2 | EC50 | = | 10890.0 | nM | 4.96 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 37981443 |
| ADMET | IC50 | = | 100000.0 | nM | 4.0 | Toxicity in C57 mouse at 10 mg/kg, po administered twice daily | 32539378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18499453 | 10.1016/j.bmcl.2008.04.065 | Procathepsin L | 1 |
| 33486200 | 10.1016/j.ejmech.2021.113157 | SARS-CoV | 1 |
| 33486200 | 10.1016/j.ejmech.2021.113157 | Ebolavirus | 1 |
| 33486200 | 10.1016/j.ejmech.2021.113157 | Procathepsin L | 1 |
| 32539378 | 10.1021/acs.jmedchem.0c00502 | Procathepsin L | 1 |
| 32539378 | 10.1021/acs.jmedchem.0c00502 | Unchecked | 1 |
| 32539378 | 10.1021/acs.jmedchem.0c00502 | ADMET | 1 |
| 32539378 | 10.1021/acs.jmedchem.0c00502 | Ebolavirus | 1 |
| 37981443 | 10.1016/j.ejmech.2023.115923 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine