Compound Detail
CHEMBL4586353
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Basic Information
| ChEMBL ID | CHEMBL4586353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STZUMLRYDHMVFY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4594758 |
| Active Moiety | CHEMBL4594758 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
3.16
ALogP
5
HBA
2
HBD
93.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.1 | 6.1 | 794.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.04 | 5.04 | 9120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 14.0 | nM | 7.85 | Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measu... | 31229883 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cell... | 31229883 |
| D(2) dopamine receptor | Ki | = | 794.0 | nM | 6.1 | Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HE... | 31229883 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 9120.0 | nM | 5.04 | 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 | Histamine H1 receptor | 3 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | 5-hydroxytryptamine receptor 2C | 3 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | 5-hydroxytryptamine receptor 6 | 2 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | 5-hydroxytryptamine receptor 2B | 2 |
| 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 7 | 1 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | Alpha-1A adrenergic receptor | 1 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | Muscarinic acetylcholine receptor M1 | 1 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | Muscarinic acetylcholine receptor M5 | 1 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | No relevant target | 1 |
| 31229883 | 10.1016/j.ejmech.2019.06.001 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine