Compound Detail
CHEMBL3973097
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Basic Information
| ChEMBL ID | CHEMBL3973097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEAVKDCRHLEQNS-INIZCTEOSA-N |
4
Targets
7
Activities
3
Assay Types
13
PK Parameters
8
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
3.43
ALogP
5
HBA
1
HBD
84.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.28
IC50 2 meas. best 7.8
Kd 1 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Kd | 8.32 | 8.32 | 4.7 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL1075232 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 5.67 | 5.67 | 2143.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 45.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 267.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 55.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 75.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 189.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 12.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 25.0 | mL.min-1.kg-1 | Macaca mulatta |
| F | 22.0 | % | Rattus norvegicus |
| F | 63.0 | % | Canis lupus familiaris |
| F | 16.0 | % | Macaca mulatta |
| T1/2 | 3.2 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | Kd | = | 4.74 | nM | 8.32 | Binding affinity to OX1 receptor (unknown origin) | 27818110 |
| Unchecked | Ki | = | 5.2 | nM | 8.28 | Displacement of (2S)-N-(2-phenylphenyl)-1-[2-[1-(tritritiomethyl)benzimidazol-2-... | 27818110 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 5.2 | nM | 8.28 | Binding affinity to human OXIR | 33062185 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 16.0 | nM | 7.8 | Antagonist activity at rat OX1 receptor assessed as inhibition of Ala-6,12 orexi... | 27818110 |
| Unchecked | IC50 | = | 58.0 | nM | 7.24 | Antagonist activity at human OX1 receptor Ile408-Val mutant expressed on CHO cel... | 27818110 |
| Orexin receptor type 2 | Ki | = | 2143.0 | nM | 5.67 | Displacement of (2S)-N-(2-pyrrol-1-ylphenyl)-1-[2-[1-(tritritiomethyl)benzimidaz... | 27818110 |
| Orexin receptor type 2 | Ki | = | 2143.0 | nM | 5.67 | Binding affinity to human OX2R | 33062185 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27818110 | 10.1016/j.bmcl.2016.10.019 | ADMET | 15 |
| 27818110 | 10.1016/j.bmcl.2016.10.019 | Unchecked | 7 |
| 27818110 | 10.1016/j.bmcl.2016.10.019 | Orexin/Hypocretin receptor type 1 | 4 |
| 27818110 | 10.1016/j.bmcl.2016.10.019 | Molecular identity unknown | 4 |
| 27818110 | 10.1016/j.bmcl.2016.10.019 | Orexin receptor type 2 | 3 |
| 27818110 | 10.1016/j.bmcl.2016.10.019 | No relevant target | 2 |
| 33062185 | 10.1021/acsmedchemlett.0c00085 | Orexin/Hypocretin receptor type 1 | 1 |
| 33062185 | 10.1021/acsmedchemlett.0c00085 | Orexin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine