Compound Detail
CHEMBL4475736
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4475736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSPWQWXABHYRBK-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
529.8
MW (Da)
5.47
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.41
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Ki 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 4.51 | 4.51 | 30700.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 4.27 | 4.27 | 53700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | IC50 | = | 1700.0 | nM | 5.77 | Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell me... | 27546834 |
| Orexin receptor type 2 | Ki | = | 2500.0 | nM | 5.6 | Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell me... | 27546834 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 30700.0 | nM | 4.51 | Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell me... | 27546834 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 53700.0 | nM | 4.27 | Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell me... | 27546834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27546834 | 10.1021/acs.jmedchem.6b00333 | Orexin receptor type 2 | 7 |
| 27546834 | 10.1021/acs.jmedchem.6b00333 | Orexin/Hypocretin receptor type 1 | 7 |
| 27546834 | 10.1021/acs.jmedchem.6b00333 | CHO | 2 |
| 27546834 | 10.1021/acs.jmedchem.6b00333 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine