Compound Detail
CHEMBL4799851
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Basic Information
| ChEMBL ID | CHEMBL4799851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHVGQSBTPJECOW-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
453.9
MW (Da)
3.40
ALogP
7
HBA
1
HBD
80.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.77
IC50 1 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 7.97 | 7.97 | 10.6 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.39 | 6.175 | 410.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.13 | 6.13 | 742.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.51 | 5.51 | 3084.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | IC50 | = | 10.6 | nM | 7.97 | Neutral antagonist activity at 5HT6R (unknown origin) expressed in 1321N1 cells ... | 33439019 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 17.0 | nM | 7.77 | Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes inc... | 33439019 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 410.0 | nM | 6.39 | Displacement of [3H]-8-OH-DPAT from human 5HT2A expressed in HEK293 cell membran... | 33439019 |
| D(2) dopamine receptor | Ki | = | 742.0 | nM | 6.13 | Displacement of [3H]-raclopride from human D2L expressed in CHO-K1 cell membrane... | 33439019 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1093.0 | nM | 5.96 | Displacement of [3H]-8-OH-DPAT from human 5HT1A expressed in HEK293 cell membran... | 33439019 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 3084.0 | nM | 5.51 | Displacement of [3H]-5-CT from human 5HT7b expressed in HEK293 cell membranes in... | 33439019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33439019 | 10.1021/acs.jmedchem.0c02009 | Unchecked | 4 |
| 33439019 | 10.1021/acs.jmedchem.0c02009 | 5-hydroxytryptamine receptor 6 | 4 |
| 33439019 | 10.1021/acs.jmedchem.0c02009 | 5-hydroxytryptamine receptor 1A | 2 |
| 33439019 | 10.1021/acs.jmedchem.0c02009 | 5-hydroxytryptamine receptor 7 | 1 |
| 33439019 | 10.1021/acs.jmedchem.0c02009 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine