Compound Detail
CHEMBL4548914
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Basic Information
| ChEMBL ID | CHEMBL4548914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDUKBHXDUOFMQX-WGARJPEWSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
5.57
ALogP
5
HBA
2
HBD
78.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.4
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 6.4 | 5.68 | 400.0 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 5.96 | 5.375 | 1100.0 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | IC50 | = | 300.0 | nM | 6.52 | Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell me... | 27546834 |
| Orexin receptor type 2 | Ki | = | 400.0 | nM | 6.4 | Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell me... | 27546834 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 1100.0 | nM | 5.96 | Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell me... | 27546834 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 1900.0 | nM | 5.72 | Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell me... | 27546834 |
| Orexin receptor type 2 | Ki | = | 11000.0 | nM | 4.96 | Antagonist activity at human OX2 receptor expressed in CHO cell membranes assess... | 27546834 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 16200.0 | nM | 4.79 | 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 receptor type 2 | 7 |
| 27546834 | 10.1021/acs.jmedchem.6b00333 | Orexin/Hypocretin receptor type 1 | 7 |
Data from ChEMBL 36 via Core Engine