Compound Detail
CHEMBL543613
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL543613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJXGNDVBZXEHDA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL110948 |
| Active Moiety | CHEMBL110948 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
5.04
ALogP
5
HBA
0
HBD
46.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.56
Kd 1 meas. best 9.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 9.87 | 9.87 | 0.1 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 8.56 | 8.56 | 2.8 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.34 | 7.34 | 45.7 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.9 | 6.9 | 125.9 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 6.53 | 6.53 | 295.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 0.1349 | nM | 9.87 | pA2 value was evaluated by measuring the inhibition of the 5-HT-induced contract... | 10425088 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 2.754 | nM | 8.56 | Compound was tested in vitro for its binding affinity towards 5-hydroxytryptamin... | 10425088 |
| D(2) dopamine receptor | Ki | = | 45.71 | nM | 7.34 | In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in ... | 10425088 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 125.89 | nM | 6.9 | In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C... | 10425088 |
| D(1A) dopamine receptor | Ki | = | 295.12 | nM | 6.53 | In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor... | 10425088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425088 | 10.1021/jm981094e | Unchecked | 3 |
| 10425088 | 10.1021/jm981094e | Mus musculus | 2 |
| 10425088 | 10.1021/jm981094e | D(1A) dopamine receptor | 1 |
| 10425088 | 10.1021/jm981094e | D(2) dopamine receptor | 1 |
| 10425088 | 10.1021/jm981094e | 5-hydroxytryptamine receptor 2A | 1 |
| 10425088 | 10.1021/jm981094e | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine