Compound Detail
CHEMBL4753295
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O=C(/C=C/c1cccc(F)c1)N1CCOc2c(cc(-c3cccnc3)cc2OC[C@H]2CCCCO2)C1
Basic Information
| ChEMBL ID | CHEMBL4753295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIEKMBXYJOVXKP-ZMXFDXOUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
5.27
ALogP
5
HBA
0
HBD
60.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 4.67 | 4.67 | 21379.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | Ki | = | 21379.62 | nM | 4.67 | Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells... | 32977721 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32977721 | 10.1021/acs.jmedchem.0c00964 | Orexin/Hypocretin receptor type 1 | 1 |
| 32977721 | 10.1021/acs.jmedchem.0c00964 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine