Compound Detail
CHEMBL2011404
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COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O
Basic Information
| ChEMBL ID | CHEMBL2011404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVUVHWPNLPHERN-SICWBLJQSA-N |
4
Targets
7
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
5.75
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.9
Ki 3 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.16 | 5.16 | 6900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | Ki | 4.63 | 4.63 | 23500.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 4.59 | 4.59 | 25600.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 4.23 | 4.23 | 59100.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.03 | 4.03 | 92400.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 4.03 | 4.03 | 94500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 0.924 | 10'3L/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 6900.0 | nM | 5.16 | Mixed-type of inhibition of SARS coronavirus papain-like protease (1541 to 1855 ... | 23623680 |
| Unchecked | IC50 | = | 12700.0 | nM | 4.9 | Inhibition of SARS coronavirus papain-like protease (1541 to 1855 amino acids) e... | 23623680 |
| Butyrylcholinesterase | Ki | = | 23500.0 | nM | 4.63 | Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrat... | 22445674 |
| Butyrylcholinesterase | IC50 | = | 25600.0 | nM | 4.59 | Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after... | 22445674 |
| Neutrophil elastase | IC50 | = | 59100.0 | nM | 4.23 | Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measu... | 28968119 |
| Acetylcholinesterase | IC50 | = | 92400.0 | nM | 4.03 | Inhibition of human erythrocyte AChE assessed as acetylthiocholine iodide hydrol... | 22445674 |
| Acetylcholinesterase | Ki | = | 94500.0 | nM | 4.03 | Mixed type inhibition of human erythrocyte AChE using acetylthiocholine iodide a... | 22445674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22445674 | 10.1016/j.bmc.2012.02.044 | Acetylcholinesterase | 6 |
| 23623680 | 10.1016/j.bmc.2013.03.027 | Unchecked | 3 |
| 22445674 | 10.1016/j.bmc.2012.02.044 | Butyrylcholinesterase | 2 |
| 28968119 | 10.1021/acs.jnatprod.7b00325 | Neutrophil elastase | 2 |
Data from ChEMBL 36 via Core Engine