Compound Detail
CHEMBL4878271
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Basic Information
| ChEMBL ID | CHEMBL4878271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBVUBEVDDDEKLM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
4.59
ALogP
6
HBA
0
HBD
51.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.04 | 7.04 | 92.2 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 6.73 | 6.73 | 187.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 2.0 | nM | 8.7 | Binding affinity to dopamine D2 receptor (unknown origin) | 33705900 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 5.2 | nM | 8.28 | Binding affinity to 5-HT2A receptor (unknown origin) | 33705900 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 92.2 | nM | 7.04 | Binding affinity to 5-HT1A receptor (unknown origin) | 33705900 |
| Histamine H3 receptor | Ki | = | 187.0 | nM | 6.73 | Binding affinity to histamine H3 receptor (unknown origin) | 33705900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33705900 | 10.1016/j.bmcl.2021.127909 | D(2) dopamine receptor | 1 |
| 33705900 | 10.1016/j.bmcl.2021.127909 | 5-hydroxytryptamine receptor 1A | 1 |
| 33705900 | 10.1016/j.bmcl.2021.127909 | 5-hydroxytryptamine receptor 2A | 1 |
| 33705900 | 10.1016/j.bmcl.2021.127909 | Histamine H3 receptor | 1 |
Data from ChEMBL 36 via Core Engine