Compound Detail
CHEMBL4217625
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC1=C(CCC(=O)c2ccccc2)C(=O)C(C)=C2O[C@@]3(c4ccccc4)Oc4cc(O)c(C)c(OC)c4[C@H]([C@@H]3O)[C@]21C
Basic Information
| ChEMBL ID | CHEMBL4217625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSIZNVHDTSBGNO-WTRAPAKSSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
582.6
MW (Da)
5.86
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil CHEMBL5314326 | IC50 | 5.89 | 5.7 | 1300.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.001992 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of fMLP/CB-induced superoxide anion production in human neutrophils a... | 28398735 |
| Neutrophil | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of fMLP/CB-induced elastase release in human neutrophils | 28398735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28398735 | 10.1021/acs.jnatprod.7b00039 | Neutrophil | 4 |
| 28398735 | 10.1021/acs.jnatprod.7b00039 | c-Jun N-terminal kinase, JNK | 1 |
| 28398735 | 10.1021/acs.jnatprod.7b00039 | MAP kinase p38 | 1 |
| 28398735 | 10.1021/acs.jnatprod.7b00039 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine