Compound Detail
CHEMBL1083041
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Basic Information
| ChEMBL ID | CHEMBL1083041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOTIIFLZZULEEL-OAHLLOKOSA-N |
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.23
ALogP
7
HBA
0
HBD
80.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.6
IC50 2 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 9.6 | 9.6 | 0.2 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 8.74 | 8.74 | 1.8 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 15.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 0.25 | nM | 9.6 | Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]i... | 20565075 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 1.8 | nM | 8.74 | Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-y... | 20565075 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 1.8 | nM | 8.74 | Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-y... | 20565075 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 28.0 | nM | 7.55 | Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition ... | 20565075 |
| Orexin receptor type 2 | IC50 | = | 32.0 | nM | 7.5 | Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition ... | 20565075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20565075 | 10.1021/jm100541c | Orexin/Hypocretin receptor type 1 | 3 |
| 20565075 | 10.1021/jm100541c | Orexin receptor type 2 | 2 |
| 20565075 | 10.1021/jm100541c | Canis familiaris | 2 |
| 20565075 | 10.1021/jm100541c | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine