Compound Detail
CHEMBL3586412
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Basic Information
| ChEMBL ID | CHEMBL3586412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWNLDQPKTBRWAF-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
431.9
MW (Da)
4.32
ALogP
6
HBA
0
HBD
54.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.3
IC50 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.3 | 7.95 | 5.0 | 2 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 6.82 | 6.745 | 150.0 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 5.0 | nM | 8.3 | Antagonist activity at human OX2R by FLIPR assay | 30243589 |
| Orexin receptor type 2 | Ki | = | 25.0 | nM | 7.6 | Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-((3H)-1-methyl-1H-benzo[d]... | 26087021 |
| Orexin receptor type 2 | IC50 | = | 98.0 | nM | 7.01 | Antagonist activity at OX2R (unknown origin) | 26317591 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 150.0 | nM | 6.82 | Antagonist activity at human OX1R by FLIPR assay | 30243589 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 216.0 | nM | 6.67 | Binding affinity to human OX1 receptor expressed in CHO cell membranes by scinti... | 26087021 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 630.0 | nM | 6.2 | Antagonist activity at OX1R (unknown origin) | 26317591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26087021 | 10.1021/acs.jmedchem.5b00742 | Orexin receptor type 2 | 1 |
| 26087021 | 10.1021/acs.jmedchem.5b00742 | Orexin/Hypocretin receptor type 1 | 1 |
| 26317591 | 10.1021/acs.jmedchem.5b00832 | Orexin receptor type 2 | 1 |
| 26317591 | 10.1021/acs.jmedchem.5b00832 | Orexin/Hypocretin receptor type 1 | 1 |
| 30243589 | 10.1016/j.bmcl.2018.09.016 | Orexin/Hypocretin receptor type 1 | 1 |
| 30243589 | 10.1016/j.bmcl.2018.09.016 | Orexin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine