Compound Detail
CHEMBL118105
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CCCOc1c(OCCCO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
Basic Information
| ChEMBL ID | CHEMBL118105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIUJFXKHVUKCCX-VXKWHMMOSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
566.7
MW (Da)
4.22
ALogP
10
HBA
1
HBD
126.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Ki 2 meas. best 8.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 9.1 | 8.3 | 0.8 | 2 |
| Platelet-activating factor receptor CHEMBL250 | Ki | 8.73 | 8.635 | 1.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 0.8 | nM | 9.1 | Inhibitory activity against PAF-induced aggregation of human platelets suspended... | 1404229 |
| Platelet-activating factor receptor | Ki | = | 1.85 | nM | 8.73 | Inhibition of the binding of [3H]C18-Platelet activating factor to human platele... | 1404229 |
| Platelet-activating factor receptor | Ki | = | 2.9 | nM | 8.54 | In vitro effect on inhibition of the binding of [3H]C18-Platelet activating fact... | 1404229 |
| Homo sapiens | IC50 | = | 32.0 | nM | 7.5 | Inhibitory activity against PAF-induced aggregation of human platelets suspended... | 1404229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1404229 | 10.1021/jm00097a005 | Rattus norvegicus | 4 |
| 1404229 | 10.1021/jm00097a005 | Cavia porcellus | 3 |
| 1404229 | 10.1021/jm00097a005 | Platelet-activating factor receptor | 2 |
| 1404229 | 10.1021/jm00097a005 | Homo sapiens | 2 |
| 1404229 | 10.1021/jm00097a005 | ADMET | 1 |
| 1404229 | 10.1021/jm00097a005 | C5a anaphylatoxin chemotactic receptor 1 | 1 |
| 1404229 | 10.1021/jm00097a005 | Leukotriene B4 receptor 1 | 1 |
| 1404229 | 10.1021/jm00097a005 | Cysteinyl leukotriene receptor 1 | 1 |
| 1404229 | 10.1021/jm00097a005 | Angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine