Compound Detail
CHEMBL1774063
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Basic Information
| ChEMBL ID | CHEMBL1774063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VULDVDPDFZYFND-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
4.25
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.89
EC50 1 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 9.0 | 8.735 | 1.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 8.49 | 8.49 | 3.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.75 | 7.75 | 17.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 23.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.13 | nM | 9.89 | Binding affinity to human 5HT2A receptor | 21353774 |
| D(2) dopamine receptor | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO ... | 21353774 |
| D(2) dopamine receptor | EC50 | = | 3.2 | nM | 8.49 | Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin r... | 22845053 |
| D(2) dopamine receptor | Ki | = | 3.4 | nM | 8.47 | Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO c... | 22845053 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 17.7 | nM | 7.75 | Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells | 21353774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22845053 | 10.1021/jm300603y | D(2) dopamine receptor | 5 |
| 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