Compound Detail
CHEMBL2387715
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COc1cc([C@H]2Oc3cc4c(c(O)c3C(=O)[C@@H]2O)CCC(C)(CCCC(C)(C)O)O4)ccc1O
Basic Information
| ChEMBL ID | CHEMBL2387715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWSGAQMDMOUWHH-GPTJOGTASA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
3.81
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
Ki 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 4.33 | 4.33 | 46600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 3700.0 | nM | 5.43 | Mixed-type of inhibition of SARS coronavirus papain-like protease (1541 to 1855 ... | 23623680 |
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of SARS coronavirus papain-like protease (1541 to 1855 amino acids) e... | 23623680 |
| Neutrophil elastase | IC50 | = | 46600.0 | nM | 4.33 | Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measu... | 28968119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23623680 | 10.1016/j.bmc.2013.03.027 | Unchecked | 3 |
| 28968119 | 10.1021/acs.jnatprod.7b00325 | Neutrophil elastase | 2 |
Data from ChEMBL 36 via Core Engine