Compound Detail
CHEMBL4227912
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COc1c(OCCOCCOCCOCCOCCOc2cccc(C(=O)C3CCN(CCc4ccc(F)cc4)CC3)c2OC)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4227912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDMIVNZVNBKJOW-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
917.1
MW (Da)
7.78
ALogP
12
HBA
0
HBD
114.5
PSA (Ų)
0.04
QED
3
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 7.53 | 7.53 | 29.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | IC50 | = | 29.51 | nM | 7.53 | Antagonist activity at human recombinant 5-HT2A receptor expressed in CHOK1 cell... | 29555153 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 29.5 | nM | 7.53 | Antagonist activity at human recombinant 5-HT2A receptor expressed in CHOK1 cell... | 29555153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29555153 | 10.1016/j.bmcl.2018.02.058 | 5-hydroxytryptamine receptor 2A | 2 |
Data from ChEMBL 36 via Core Engine