Compound Detail
CHEMBL1793831
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CCCOc1c(OC)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL1793831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZWPFJNQOZFEDT-QZTJIDSGSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
4.51
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Ki 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet-activating factor receptor CHEMBL250 | Ki | 8.05 | 7.945 | 9.0 | 2 |
| Platelet-activating factor receptor CHEMBL250 | IC50 | 7.89 | 7.89 | 13.0 | 2 |
| Platelet-activating factor receptor CHEMBL5136 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet-activating factor receptor | Ki | = | 9.0 | nM | 8.05 | Inhibition of the binding of [3H]C18-Platelet activating factor to human platele... | 1404229 |
| Platelet-activating factor receptor | IC50 | = | 13.0 | nM | 7.89 | Inhibition of [3H]PAF receptor binding to washed human platelet membranes determ... | - |
| Platelet-activating factor receptor | IC50 | = | 13.0 | nM | 7.89 | In vitro inhibition of [3H]PAF receptor binding to washed human platelet membran... | - |
| Platelet-activating factor receptor | Ki | = | 14.3 | nM | 7.84 | In vitro inhibition of [3H]-C18 PAF binding to human platelet membrane Platelet ... | - |
| Platelet-activating factor receptor | IC50 | = | 300.0 | nM | 6.52 | Inhibition of PAF-induced rabbit platelet aggregation | 8478911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80446-7 | Platelet-activating factor receptor | 1 |
| 8478911 | 10.1021/jm00060a006 | Platelet-activating factor receptor | 1 |
| 1404229 | 10.1021/jm00097a005 | Platelet-activating factor receptor | 1 |
| - | 10.1016/S0960-894X(00)80006-2 | Platelet-activating factor receptor | 1 |
| - | 10.1016/S0960-894X(00)80006-2 | Rattus norvegicus | 1 |
| - | 10.1016/S0960-894X(00)80005-0 | Platelet-activating factor receptor | 1 |
Data from ChEMBL 36 via Core Engine