Compound Detail
CHEMBL1774062
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Basic Information
| ChEMBL ID | CHEMBL1774062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPTRNJJUIFECMW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
4.81
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.94 | 7.94 | 11.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 6.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.79 | nM | 9.1 | Binding affinity to human 5HT2A receptor | 21353774 |
| D(2) dopamine receptor | Ki | = | 2.6 | nM | 8.59 | Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO ... | 21353774 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 11.4 | nM | 7.94 | Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells | 21353774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21353774 | 10.1016/j.bmcl.2011.01.059 | D(2) dopamine receptor | 2 |
| 21353774 | 10.1016/j.bmcl.2011.01.059 | Rattus norvegicus | 1 |
| 21353774 | 10.1016/j.bmcl.2011.01.059 | 5-hydroxytryptamine receptor 2A | 1 |
| 21353774 | 10.1016/j.bmcl.2011.01.059 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine