Compound Detail
CHEMBL3955752
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Basic Information
| ChEMBL ID | CHEMBL3955752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDXOKNFWVWBAOR-IBGZPJMESA-N |
3
Targets
4
Activities
3
Assay Types
19
PK Parameters
7
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
3.81
ALogP
5
HBA
0
HBD
59.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.74
IC50 1 meas. best 7.52
Kd 1 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Kd | 9.03 | 9.03 | 0.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 6.0 | 6.0 | 1009.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 314.48 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3389.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 62486.73 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 75.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 320.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 62.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 485.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 775.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 38.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 33.0 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 730.0 | nM | Rattus norvegicus |
| Cmax | 5000.0 | nM | Rattus norvegicus |
| Cmax | 24000.0 | nM | Rattus norvegicus |
| F | 13.0 | % | Rattus norvegicus |
| F | 37.0 | % | Canis lupus familiaris |
| F | 1.0 | % | Macaca mulatta |
| T1/2 | 2.8 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Canis lupus familiaris |
| T1/2 | 0.8 | 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 | = | 0.94 | nM | 9.03 | Binding affinity to OX1 receptor (unknown origin) | 27818110 |
| Unchecked | Ki | = | 1.8 | nM | 8.74 | Displacement of (2S)-N-(2-phenylphenyl)-1-[2-[1-(tritritiomethyl)benzimidazol-2-... | 27818110 |
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Antagonist activity at human OX1 receptor Ile408-Val mutant expressed on CHO cel... | 27818110 |
| Orexin receptor type 2 | Ki | = | 1009.0 | nM | 6.0 | Displacement of (2S)-N-(2-pyrrol-1-ylphenyl)-1-[2-[1-(tritritiomethyl)benzimidaz... | 27818110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27818110 | 10.1016/j.bmcl.2016.10.019 | ADMET | 20 |
| 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 |
| 27818110 | 10.1016/j.bmcl.2016.10.019 | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine