Compound Detail
CHEMBL1946745
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Basic Information
| ChEMBL ID | CHEMBL1946745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJEXSMOVRPPLBZ-VXMMSVGHSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
427.0
MW (Da)
5.79
ALogP
4
HBA
1
HBD
36.4
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.73 | 6.73 | 187.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.56 | 6.56 | 274.0 | 1 |
| D(4) dopamine receptor CHEMBL3361 | Ki | 6.37 | 6.37 | 432.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.33 | 5.33 | 4623.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 13.0 | nM | 7.89 | Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in hu... | 22336245 |
| D(2) dopamine receptor | Ki | = | 44.0 | nM | 7.36 | Displacement of [3H]-N-methylspiperone from dopamine D2 receptor expressed in hu... | 22336245 |
| Histamine H1 receptor | Ki | = | 187.0 | nM | 6.73 | Displacement of [3H]-Pyrilamine from human histamine H1 receptor by liquid scint... | 22336245 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 274.0 | nM | 6.56 | Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after ... | 22336245 |
| D(4) dopamine receptor | Ki | = | 432.0 | nM | 6.37 | Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor | 22336245 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 4623.0 | nM | 5.33 | Binding affinity at 5-HT2C receptor by radioligand displacement assay | 22336245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22336245 | 10.1016/j.bmc.2012.01.022 | 5-hydroxytryptamine receptor 1A | 1 |
| 22336245 | 10.1016/j.bmc.2012.01.022 | 5-hydroxytryptamine receptor 2A | 1 |
| 22336245 | 10.1016/j.bmc.2012.01.022 | 5-hydroxytryptamine receptor 2C | 1 |
| 22336245 | 10.1016/j.bmc.2012.01.022 | D(2) dopamine receptor | 1 |
| 22336245 | 10.1016/j.bmc.2012.01.022 | D(3) dopamine receptor | 1 |
| 22336245 | 10.1016/j.bmc.2012.01.022 | D(4) dopamine receptor | 1 |
| 22336245 | 10.1016/j.bmc.2012.01.022 | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine