Compound Detail
CHEMBL2111553
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 | CHEMBL2111553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKZHSJNLPPAJKB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL291536 |
| Active Moiety | CHEMBL291536 |
4
Targets
6
Activities
2
Assay Types
4
PK Parameters
14
Publications
0
Known Names
Molecular Properties
319.3
MW (Da)
3.72
ALogP
5
HBA
2
HBD
92.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.55
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.4 | 6.7 | 40.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.17 | 6.17 | 670.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 5.77 | 5.77 | 1704.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 45.0 | nM | Homo sapiens |
| Ke | 10000.0 | nM | Homo sapiens |
| Ke | 10000.0 | nM | Homo sapiens |
| Ke | 32.0 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | Ki | = | 28.0 | nM | 7.55 | Binding affinity to orexin receptor 1 (unknown origin) | 23891187 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 40.0 | nM | 7.4 | Antagonist activity at OX1 receptor (unknown origin) | 23941044 |
| Adenosine receptor A2a | Ki | = | 670.0 | nM | 6.17 | Binding affinity to adenosine A2A receptor (unknown origin) | 23891187 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 1000.0 | nM | 6.0 | Antagonist activity at OX1 receptor expressed in RD-HGA16 cells assessed as inhi... | 23031594 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 1200.0 | nM | 5.92 | Binding affinity to 5HT2C receptor (unknown origin) | 23891187 |
| Orexin receptor type 2 | Ki | = | 1704.0 | nM | 5.77 | Binding affinity to orexin receptor 2 (unknown origin) | 23891187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23031594 | 10.1016/j.bmcl.2012.08.109 | No relevant target | 2 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Unchecked | 2 |
| 24944734 | 10.1021/ml4004759 | Cannabinoid CB1 receptor/orexin receptor 1 complex | 2 |
| 19199652 | 10.1021/jm801296d | Orexin/Hypocretin receptor type 1 | 1 |
| 19199652 | 10.1021/jm801296d | Unchecked | 1 |
| 23031594 | 10.1016/j.bmcl.2012.08.109 | Orexin/Hypocretin receptor type 1 | 1 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | 5-hydroxytryptamine receptor 2C | 1 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Adenosine receptor A2a | 1 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Orexin receptor type 2 | 1 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Orexin/Hypocretin receptor type 1 | 1 |
| 23941044 | 10.1021/jm400720h | Unchecked | 1 |
| 23941044 | 10.1021/jm400720h | Orexin/Hypocretin receptor type 1 | 1 |
| 24944734 | 10.1021/ml4004759 | Orexin/Hypocretin receptor type 1 | 1 |
| 24944734 | 10.1021/ml4004759 | Cannabinoid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine