Compound Detail
CHEMBL4776557
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Basic Information
| ChEMBL ID | CHEMBL4776557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJVPUHJMJVJTOE-CYBMUJFWSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
230.3
MW (Da)
2.36
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.7
Ki 3 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 9.7 | 9.7 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 9.5 | 9.5 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 6.8 | 6.8 | 158.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | EC50 | = | 0.1995 | nM | 9.7 | Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells b... | 33636307 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 0.3162 | nM | 9.5 | Displacement of [125I]-DOI from recombinant human 5HT2CR transfected in human HE... | 33636307 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 5.012 | nM | 8.3 | Displacement of [3H]-DOI from recombinant human 5HT2AR transfected in human HEK2... | 33636307 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 12.59 | nM | 7.9 | Displacement of [3H]-LSB from recombinant human 5HT2BR transfected in human HEK2... | 33636307 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells b... | 33636307 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 158.49 | nM | 6.8 | Agonist activity at 5-HT2AR (unknown origin) transfected in human HEK293 cells b... | 33636307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33636307 | 10.1016/j.bmcl.2021.127872 | 5-hydroxytryptamine receptor 2A | 3 |
| 33636307 | 10.1016/j.bmcl.2021.127872 | 5-hydroxytryptamine receptor 2B | 3 |
| 33636307 | 10.1016/j.bmcl.2021.127872 | 5-hydroxytryptamine receptor 2C | 3 |
| 33636307 | 10.1016/j.bmcl.2021.127872 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine