Compound Detail
CHEMBL478617
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Basic Information
| ChEMBL ID | CHEMBL478617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPDKHEPGGZULPR-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
367.5
MW (Da)
4.30
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.91 | 7.91 | 12.3 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 7.72 | 7.72 | 19.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.42 | 7.42 | 37.6 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.2 | 6.2 | 635.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 2.3 | nM | 8.64 | Binding affinity to human cloned dopamine D2 receptor | 18595716 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 12.3 | nM | 7.91 | Binding affinity to human cloned 5HT2A receptor | 18595716 |
| D(4) dopamine receptor | Ki | = | 19.2 | nM | 7.72 | Binding affinity to human cloned dopamine D4 receptor | 18595716 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 37.6 | nM | 7.42 | Binding affinity to human cloned 5HT1A receptor | 18595716 |
| Histamine H1 receptor | Ki | = | 635.4 | nM | 6.2 | Binding affinity to human cloned histamine H1 receptor | 18595716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18595716 | 10.1016/j.bmc.2008.06.030 | 5-hydroxytryptamine receptor 2C | 1 |
| 18595716 | 10.1016/j.bmc.2008.06.030 | Histamine H1 receptor | 1 |
| 18595716 | 10.1016/j.bmc.2008.06.030 | Unchecked | 1 |
| 18595716 | 10.1016/j.bmc.2008.06.030 | D(2) dopamine receptor | 1 |
| 18595716 | 10.1016/j.bmc.2008.06.030 | D(4) dopamine receptor | 1 |
| 18595716 | 10.1016/j.bmc.2008.06.030 | 5-hydroxytryptamine receptor 1A | 1 |
| 18595716 | 10.1016/j.bmc.2008.06.030 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine