Compound Detail
CHEMBL4779739
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Basic Information
| ChEMBL ID | CHEMBL4779739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYYIAXPMUWTBLV-KRWDZBQOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
3.12
ALogP
5
HBA
1
HBD
75.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.99 | 8.99 | 1.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.89 | 7.89 | 12.9 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 7.72 | 7.72 | 19.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.98 | 6.98 | 104.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 1.023 | nM | 8.99 | Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed ... | 32105980 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 12.88 | nM | 7.89 | Displacement of [3H]-LSD from recombinant human 5HT7 receptor expressed in CHOK1... | 32105980 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 19.05 | nM | 7.72 | Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1... | 32105980 |
| D(2) dopamine receptor | Ki | = | 104.71 | nM | 6.98 | Displacement of [3H]-methylspiperone from recombinant human D2 receptor expresse... | 32105980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32105980 | 10.1016/j.ejmech.2020.112149 | 5-hydroxytryptamine receptor 2A | 1 |
| 32105980 | 10.1016/j.ejmech.2020.112149 | 5-hydroxytryptamine receptor 6 | 1 |
| 32105980 | 10.1016/j.ejmech.2020.112149 | 5-hydroxytryptamine receptor 7 | 1 |
| 32105980 | 10.1016/j.ejmech.2020.112149 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine