Compound Detail
CHEMBL4101789
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Basic Information
| ChEMBL ID | CHEMBL4101789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBURBXRFRDQTNK-PBCQUBLHSA-N |
| Parent Compound | CHEMBL4116752 |
| Active Moiety | CHEMBL4116752 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
303.4
MW (Da)
3.87
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 6.3 | 6.3 | 501.2 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 5.73 | 5.73 | 1862.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | EC50 | = | 501.19 | nM | 6.3 | Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293... | 28657744 |
| 5-hydroxytryptamine receptor 2C | EC50 | = | 502.0 | nM | 6.3 | Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293... | 28657744 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 1862.09 | nM | 5.73 | Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells asses... | 28657744 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 1880.0 | nM | 5.73 | Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells asses... | 28657744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28657744 | 10.1021/acs.jmedchem.7b00584 | 5-hydroxytryptamine receptor 2A | 3 |
| 28657744 | 10.1021/acs.jmedchem.7b00584 | 5-hydroxytryptamine receptor 2C | 3 |
| 28657744 | 10.1021/acs.jmedchem.7b00584 | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine