Compound Detail
CHEMBL4456046
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Basic Information
| ChEMBL ID | CHEMBL4456046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBVURPVGJYNWJV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
3.22
ALogP
6
HBA
0
HBD
70.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.95 | 6.95 | 113.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.52 | 6.52 | 305.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.47 | 6.47 | 342.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.04 | 6.04 | 921.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 19.0 | nM | 7.72 | Displacement of [3H]-8-OH-DPAT from full length human cloned 5HT1A receptor expr... | 31547945 |
| D(2) dopamine receptor | Ki | = | 113.0 | nM | 6.95 | Displacement of [3H]raclopride from full length human cloned D2L receptor expres... | 31547945 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 305.0 | nM | 6.52 | Displacement of [3H]5-CT from full length human cloned 5-HT7bR expressed in HEK2... | 31547945 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 342.0 | nM | 6.47 | Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expr... | 31547945 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 921.0 | nM | 6.04 | Displacement of [3H]LSD from full length human cloned 5HT6R expressed in HEK293 ... | 31547945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31547945 | 10.1016/j.bmcl.2019.126667 | 5-hydroxytryptamine receptor 2A | 1 |
| 31547945 | 10.1016/j.bmcl.2019.126667 | D(2) dopamine receptor | 1 |
| 31547945 | 10.1016/j.bmcl.2019.126667 | 5-hydroxytryptamine receptor 1A | 1 |
| 31547945 | 10.1016/j.bmcl.2019.126667 | 5-hydroxytryptamine receptor 6 | 1 |
| 31547945 | 10.1016/j.bmcl.2019.126667 | 5-hydroxytryptamine receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine