Compound Detail
CHEMBL490489
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Basic Information
| ChEMBL ID | CHEMBL490489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYSUZYYFUUADES-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
4.18
ALogP
6
HBA
1
HBD
69.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 6.92 | 6.92 | 119.0 | 2 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 5.09 | 5.09 | 8152.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 200.0 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 119.0 | nM | 6.92 | Inhibition of OX1 receptor | 19199652 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 119.0 | nM | 6.92 | Antagonist activity at OX1R (unknown origin) | 26317591 |
| Orexin receptor type 2 | IC50 | = | 8152.0 | nM | 5.09 | Inhibition of OX2 receptor | 19199652 |
| Orexin receptor type 2 | IC50 | = | 8152.0 | nM | 5.09 | Antagonist activity at OX2R (unknown origin) | 26317591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23941044 | 10.1021/jm400720h | Orexin/Hypocretin receptor type 1 | 2 |
| 19199652 | 10.1021/jm801296d | Orexin/Hypocretin receptor type 1 | 1 |
| 19199652 | 10.1021/jm801296d | Orexin receptor type 2 | 1 |
| 23941044 | 10.1021/jm400720h | Unchecked | 1 |
| 23941044 | 10.1021/jm400720h | Orexin receptor type 2 | 1 |
| 24944734 | 10.1021/ml4004759 | Orexin/Hypocretin receptor type 1 | 1 |
| 26317591 | 10.1021/acs.jmedchem.5b00832 | Unchecked | 1 |
| 26317591 | 10.1021/acs.jmedchem.5b00832 | Orexin receptor type 2 | 1 |
| 26317591 | 10.1021/acs.jmedchem.5b00832 | Orexin/Hypocretin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine