Compound Detail
CHEMBL221743
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Basic Information
| ChEMBL ID | CHEMBL221743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNILKHNIQCTYMS-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
365.5
MW (Da)
5.60
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.81
EC50 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL339 | Ki | 8.81 | 8.81 | 1.5 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.91 | 7.91 | 12.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 7.33 | 7.33 | 46.8 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.72 | 6.72 | 190.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 1.549 | nM | 8.81 | Displacement of [3H]YM-09151-2 from rat striatum D2 receptor | 17300168 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 12.3 | nM | 7.91 | Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor | 17300168 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 46.77 | nM | 7.33 | Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation o... | 17300168 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 190.55 | nM | 6.72 | Displacement of [3H]ketanserin from rat cortex 5HT2A receptor | 17300168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17300168 | 10.1021/jm061180b | 5-hydroxytryptamine receptor 1A | 3 |
| 17300168 | 10.1021/jm061180b | 5-hydroxytryptamine receptor 2A | 1 |
| 17300168 | 10.1021/jm061180b | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine