Compound Detail
CHEMBL470519
EPICLUSIANONE Enter ChEMBL ID:
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CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@](C=C(C)C)(C2=O)C1(C)C
Basic Information
| ChEMBL ID | CHEMBL470519 |
| Name | EPICLUSIANONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZORHVMBFUFOBNB-JPBRBXQBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
7.53
ALogP
4
HBA
1
HBD
71.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Papain CHEMBL4779 | IC50 | 4.71 | 4.71 | 19500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.7 | 4.7 | 20100.0 | 1 |
| Cathepsin G CHEMBL4071 | IC50 | 4.42 | 4.42 | 37900.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.13 | 4.13 | 73700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Papain | IC50 | = | 19500.0 | nM | 4.71 | Inhibition of Carica papaya papain by spectrofluorimetry | 18995931 |
| Unchecked | IC50 | = | 20100.0 | nM | 4.7 | Inhibition of trypsin by spectrofluorimetry | 18995931 |
| Cathepsin G | IC50 | = | 37900.0 | nM | 4.42 | Inhibition of cathepsin G by spectrofluorimetry | 18995931 |
| Cathepsin B | IC50 | = | 73700.0 | nM | 4.13 | Inhibition of cathepsin B by spectrofluorimetry | 18995931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18995931 | 10.1016/j.ejmech.2008.09.018 | Papain | 4 |
| 18995931 | 10.1016/j.ejmech.2008.09.018 | Unchecked | 3 |
| 18995931 | 10.1016/j.ejmech.2008.09.018 | Cathepsin B | 1 |
| 18995931 | 10.1016/j.ejmech.2008.09.018 | Cathepsin G | 1 |
Data from ChEMBL 36 via Core Engine