Compound Detail
CHEMBL4473709
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 | CHEMBL4473709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICNRHSXEHSIYCI-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
4.15
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.0
IC50 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 6.0 | 5.96 | 1000.0 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 4.92 | 4.795 | 12000.0 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 4.68 | 4.68 | 20900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | IC50 | = | 700.0 | nM | 6.16 | Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell me... | 27546834 |
| Orexin receptor type 2 | Ki | = | 1000.0 | nM | 6.0 | Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell me... | 27546834 |
| Orexin receptor type 2 | Ki | = | 1200.0 | nM | 5.92 | Antagonist activity at human OX2 receptor expressed in CHO cell membranes assess... | 27546834 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 12000.0 | nM | 4.92 | Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell me... | 27546834 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 20900.0 | nM | 4.68 | Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell me... | 27546834 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 21600.0 | nM | 4.67 | Antagonist activity at human OX1 receptor expressed in CHO cell membranes assess... | 27546834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27546834 | 10.1021/acs.jmedchem.6b00333 | Orexin/Hypocretin receptor type 1 | 7 |
| 27546834 | 10.1021/acs.jmedchem.6b00333 | Orexin receptor type 2 | 6 |
Data from ChEMBL 36 via Core Engine