Compound Detail
CHEMBL1171594
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Basic Information
| ChEMBL ID | CHEMBL1171594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWJKCXUCJNGHMP-UHFFFAOYSA-N |
2
Targets
8
Activities
2
Assay Types
10
PK Parameters
7
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
3.54
ALogP
7
HBA
0
HBD
80.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.01
Ki 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 9.4 | 8.785 | 0.4 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 9.22 | 8.825 | 0.6 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.01 | 7.005 | 98.0 | 2 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 6.87 | 6.845 | 136.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6455.47 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 718.29 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 23.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3400.0 | nM | Canis lupus familiaris |
| Cmax | 570.0 | nM | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 14.0 | % | Rattus norvegicus |
| T1/2 | 1.8 | hr | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 0.4 | nM | 9.4 | Binding affinity to OX2R | 20610153 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 0.6 | nM | 9.22 | Binding affinity to OX1R | 20610153 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 3.7 | nM | 8.43 | Binding affinity to OX1R | 20610153 |
| Orexin receptor type 2 | Ki | = | 6.7 | nM | 8.17 | Binding affinity to OX2R | 20610153 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 98.0 | nM | 7.01 | Antagonist activity at OX1R by FLIPR assay | 20610153 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 99.0 | nM | 7.0 | Antagonist activity at OX1R by FLIPR assay | 20610153 |
| Orexin receptor type 2 | IC50 | = | 136.0 | nM | 6.87 | Antagonist activity at OX2R by FLIPR assay | 20610153 |
| Orexin receptor type 2 | IC50 | = | 150.0 | nM | 6.82 | Antagonist activity at OX2R by FLIPR assay | 20610153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20610153 | 10.1016/j.bmcl.2010.05.047 | Rattus norvegicus | 8 |
| 20610153 | 10.1016/j.bmcl.2010.05.047 | Canis familiaris | 5 |
| 20610153 | 10.1016/j.bmcl.2010.05.047 | Orexin/Hypocretin receptor type 1 | 4 |
| 20610153 | 10.1016/j.bmcl.2010.05.047 | Orexin receptor type 2 | 4 |
| 20610153 | 10.1016/j.bmcl.2010.05.047 | Plasma | 4 |
| 20610153 | 10.1016/j.bmcl.2010.05.047 | Cerebrospinal fluid | 3 |
| 20610153 | 10.1016/j.bmcl.2010.05.047 | ADMET | 3 |
Data from ChEMBL 36 via Core Engine