Compound Detail
CHEMBL259450
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CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL259450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTIWAYTTYNFEKL-QFIPXVFZSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
4.28
ALogP
6
HBA
5
HBD
141.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.25
Ki 1 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 7.25 | 7.25 | 56.0 | 3 |
| Procathepsin L CHEMBL3837 | Ki | 7.15 | 7.15 | 71.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 56.0 | nM | 7.25 | Inhibition of cathepsin L | 18060772 |
| Procathepsin L | IC50 | = | 56.0 | nM | 7.25 | Inhibition of human cathepsin L | 18499453 |
| Procathepsin L | IC50 | = | 56.0 | nM | 7.25 | Inhibition of human recombinant Cathepsin L assessed as Kinact using Z-FR-AMC as... | 32539378 |
| Procathepsin L | Ki | = | 71.4 | nM | 7.15 | Inhibition of Cathepsin L (unknown origin) assessed as inhibition constant using... | 38630165 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| 18060772 | 10.1016/j.bmcl.2007.10.107 | Procathepsin L | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 38630165 | 10.1021/acs.jmedchem.3c02351 | Procathepsin L | 1 |
| 36857133 | 10.1021/acs.jmedchem.2c01229 | SARS-CoV-2 | 1 |
| 32539378 | 10.1021/acs.jmedchem.0c00502 | Procathepsin L | 1 |
| 33486200 | 10.1016/j.ejmech.2021.113157 | SARS-CoV-2 | 1 |
| 33486200 | 10.1016/j.ejmech.2021.113157 | Procathepsin L | 1 |
| 32511912 | 10.1021/acs.jmedchem.0c00606 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine