Compound Detail
CHEMBL54254
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Basic Information
| ChEMBL ID | CHEMBL54254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYKUQILPLBAETB-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
230.1
MW (Da)
1.96
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melatonin receptor CHEMBL2095154 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.68 | 6.34 | 208.0 | 2 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 6.02 | 6.02 | 960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melatonin receptor | Ki | = | 8.0 | nM | 8.1 | Binding affinity towards melatonin receptor in chicken brain. | 8627603 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 208.0 | nM | 6.68 | Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as ra... | 11563927 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 960.0 | nM | 6.02 | Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergi... | 11563927 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 1000.0 | nM | 6.0 | Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanseri... | 11563927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563927 | 10.1021/jm0100739 | 5-hydroxytryptamine receptor 2A | 2 |
| 11563927 | 10.1021/jm0100739 | 5-hydroxytryptamine receptor 2C | 1 |
| 11563927 | 10.1021/jm0100739 | Serotonin receptor 2a and 2c (5HT2A and 5HT2C) | 1 |
| 8627603 | 10.1021/jm9508189 | Melatonin receptor | 1 |
Data from ChEMBL 36 via Core Engine