Compound Detail
CHEMBL413777
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Basic Information
| ChEMBL ID | CHEMBL413777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACEXCRCRDMOWEM-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
353.5
MW (Da)
5.30
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.62
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.25
EC50 1 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL339 | Ki | 9.25 | 9.25 | 0.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.78 | 7.78 | 16.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 6.71 | 6.71 | 195.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.52 | 6.52 | 302.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 0.5623 | nM | 9.25 | Displacement of [3H]YM-09151-2 from rat striatum D2 receptor | 17300168 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 16.6 | nM | 7.78 | Displacement of [3H]OH-DPAT from rat cortex 5HT1A receptor | 17300168 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 194.98 | nM | 6.71 | Agonist activity at human 5HT1A receptor in HeLa cells assessed as stimulation o... | 17300168 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 302.0 | nM | 6.52 | 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