Compound Detail
CHEMBL4451939
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Basic Information
| ChEMBL ID | CHEMBL4451939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVOKWTRGVFFBKK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4597600 |
| Active Moiety | CHEMBL4597600 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
4.32
ALogP
6
HBA
2
HBD
103.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.98 | 5.98 | 1047.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.63 | 5.63 | 2344.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.43 | 5.43 | 3715.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 9.0 | nM | 8.05 | Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measu... | 31229883 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 1047.0 | nM | 5.98 | Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cell... | 31229883 |
| D(2) dopamine receptor | Ki | = | 2344.0 | nM | 5.63 | Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HE... | 31229883 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 3715.0 | nM | 5.43 | Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells mea... | 31229883 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31229883 | 10.1016/j.ejmech.2019.06.001 | 5-hydroxytryptamine receptor 1A | 1 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | 5-hydroxytryptamine receptor 2A | 1 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | D(2) dopamine receptor | 1 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | 5-hydroxytryptamine receptor 6 | 1 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | 5-hydroxytryptamine receptor 7 | 1 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine