Compound Detail
CHEMBL3394842
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3394842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVUZOFDSUCGTDO-IAGOWNOFSA-N |
5
Targets
8
Activities
2
Assay Types
16
PK Parameters
12
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
4.03
ALogP
6
HBA
0
HBD
73.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
Ki 4 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 9.26 | 9.24 | 0.6 | 2 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL1075232 | Ki | 6.25 | 6.25 | 560.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 6.01 | 6.01 | 965.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 5.41 | 5.41 | 3908.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.67 | 4.67 | 21400.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.59 | 4.59 | 25400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1682.73 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 12987.25 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6903.52 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 22.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 15700.0 | nM | Rattus norvegicus |
| Cmax | 5650.0 | nM | Canis lupus familiaris |
| F | 19.0 | % | Rattus norvegicus |
| F | 50.0 | % | Rattus norvegicus |
| F | 60.0 | % | Canis lupus familiaris |
| Fu | 0.03 | - | Homo sapiens |
| Fu | 0.03 | - | Rattus norvegicus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| T1/2 | 0.7 | hr | Canis lupus familiaris |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 0.38 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 0.55 | nM | 9.26 | Radioligand Binding Assay: Compound potency can be assessed by a radioligand bin... | - |
| Orexin receptor type 2 | Ki | = | 0.6 | nM | 9.22 | Antagonist activity at human OX2R by radioligand displacement assay | 25577040 |
| Orexin receptor type 2 | IC50 | = | 18.0 | nM | 7.75 | Antagonist activity at human OX2R by FLIPR assay | 25577040 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 560.0 | nM | 6.25 | Radioligand Binding Assay: Compound potency can be assessed by a radioligand bin... | - |
| Orexin/Hypocretin receptor type 1 | Ki | = | 965.0 | nM | 6.01 | Antagonist activity at human OX1R by radioligand displacement assay | 25577040 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 3908.0 | nM | 5.41 | Antagonist activity at human OX1R by FLIPR assay | 25577040 |
| Cytochrome P450 2C9 | IC50 | = | 21400.0 | nM | 4.67 | Inhibition of CYP2C9 (unknown origin) | 25577040 |
| Cytochrome P450 3A4 | IC50 | = | 25400.0 | nM | 4.59 | Inhibition of CYP3A4 (unknown origin) | 25577040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Rattus norvegicus | 12 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Canis familiaris | 6 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | ADMET | 4 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | No relevant target | 3 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Plasma | 3 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Orexin/Hypocretin receptor type 1 | 2 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Orexin receptor type 2 | 2 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Unchecked | 2 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Molecular identity unknown | 2 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Cytochrome P450 3A4 | 2 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Cytochrome P450 2D6 | 1 |
| 25577040 | 10.1016/j.bmcl.2014.12.056 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine