Compound Detail
CHEMBL4638687
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COc1c(OCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4638687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCGGDVUKMWZJLA-UHFFFAOYSA-N |
3
Targets
19
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
986.6
MW (Da)
8.55
ALogP
14
HBA
0
HBD
127.6
PSA (Ų)
0.03
QED
3
Ro5 Violations
30
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.57
Ki 6 meas. best 7.0
EC50 5 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.0 | 7.0 | 100.0 | 2 |
| 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 CHEMBL4630758 | Ki | 6.93 | 6.82 | 117.5 | 4 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 6.57 | 6.565 | 270.0 | 2 |
| 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 CHEMBL4630758 | IC50 | 6.38 | 6.2383 | 420.0 | 6 |
| Metabotropic glutamate receptor 2 CHEMBL5137 | EC50 | 6.28 | 6.095 | 530.0 | 4 |
| 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 CHEMBL4630758 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32815361 | 10.1021/acs.jmedchem.0c01058 | 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 | 12 |
| 32815361 | 10.1021/acs.jmedchem.0c01058 | Metabotropic glutamate receptor 2 | 6 |
| 32815361 | 10.1021/acs.jmedchem.0c01058 | 5-hydroxytryptamine receptor 2A | 4 |
Data from ChEMBL 36 via Core Engine