Compound Detail
CHEMBL545488
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 | CHEMBL545488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKPGHTCMGZCAEB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL111189 |
| Active Moiety | CHEMBL111189 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
428.6
MW (Da)
4.30
ALogP
5
HBA
0
HBD
40.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.65
Kd 1 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.83 | 6.83 | 147.9 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.65 | 6.65 | 223.9 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.54 | 6.54 | 288.4 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.4 | 6.4 | 398.1 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 5.51 | 5.51 | 3090.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 147.91 | nM | 6.83 | pA2 value was evaluated by measuring the inhibition of the 5-HT-induced contract... | 10425088 |
| D(2) dopamine receptor | Ki | = | 223.87 | nM | 6.65 | In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in ... | 10425088 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 288.4 | nM | 6.54 | Compound was tested in vitro for its binding affinity towards 5-hydroxytryptamin... | 10425088 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 398.11 | nM | 6.4 | In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C... | 10425088 |
| D(1A) dopamine receptor | Ki | = | 3090.3 | nM | 5.51 | 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