Compound Detail
CHEMBL4554558
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Basic Information
| ChEMBL ID | CHEMBL4554558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLQCIADZTNONHH-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
4.52
ALogP
2
HBA
1
HBD
19.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.14
IC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.14 | 7.14 | 71.9 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.77 | 6.77 | 171.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.52 | 6.52 | 305.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 5.62 | 5.62 | 2398.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 71.9 | nM | 7.14 | Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell me... | 31357129 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 171.0 | nM | 6.77 | Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cel... | 31357129 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 305.0 | nM | 6.52 | Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell... | 31357129 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 2398.83 | nM | 5.62 | Antagonist activity at human 5HT2A receptor expressed in CHOK1 cells assessed as... | 31357129 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 2415.0 | nM | 5.62 | Antagonist activity at human 5HT2A receptor expressed in CHOK1 cells assessed as... | 31357129 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31357129 | 10.1016/j.ejmech.2019.07.050 | D(2) dopamine receptor | 7 |
| 31357129 | 10.1016/j.ejmech.2019.07.050 | 5-hydroxytryptamine receptor 2A | 5 |
| 31357129 | 10.1016/j.ejmech.2019.07.050 | Mus musculus | 4 |
| 31357129 | 10.1016/j.ejmech.2019.07.050 | 5-hydroxytryptamine receptor 1A | 2 |
| 31357129 | 10.1016/j.ejmech.2019.07.050 | ADMET | 1 |
| 31357129 | 10.1016/j.ejmech.2019.07.050 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine