Compound Detail
CHEMBL4094054
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Basic Information
| ChEMBL ID | CHEMBL4094054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNVGCSONTIIPNA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117988 |
| Active Moiety | CHEMBL4117988 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
2.83
ALogP
3
HBA
2
HBD
64.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 6.48 | 6.475 | 331.1 | 2 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 6.39 | 6.39 | 407.4 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 5.88 | 5.88 | 1310.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | EC50 | = | 331.13 | nM | 6.48 | Agonist activity at human 5-HT2B receptor expressed in Flp-IN HEK293 cells asses... | 28657744 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 335.0 | nM | 6.47 | Agonist activity at human 5-HT2B receptor expressed in Flp-IN HEK293 cells asses... | 28657744 |
| 5-hydroxytryptamine receptor 2C | EC50 | = | 407.38 | nM | 6.39 | Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293... | 28657744 |
| 5-hydroxytryptamine receptor 2C | EC50 | = | 409.0 | nM | 6.39 | Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293... | 28657744 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 1318.26 | nM | 5.88 | Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells asses... | 28657744 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 1310.0 | nM | 5.88 | 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 2B | 3 |
| 28657744 | 10.1021/acs.jmedchem.7b00584 | 5-hydroxytryptamine receptor 2C | 3 |
| 28657744 | 10.1021/acs.jmedchem.7b00584 | 5-hydroxytryptamine receptor 2A | 3 |
Data from ChEMBL 36 via Core Engine