Compound Detail
CHEMBL545727
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Basic Information
| ChEMBL ID | CHEMBL545727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHXNTYVUMARBNK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL109548 |
| Active Moiety | CHEMBL109548 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
4.09
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.58
Kd 1 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 8.13 | 8.13 | 7.4 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 7.58 | 7.58 | 26.3 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.98 | 5.98 | 1047.1 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.96 | 5.96 | 1096.5 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 5.81 | 5.81 | 1548.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 7.413 | nM | 8.13 | pA2 value was evaluated by measuring the inhibition of the 5-HT-induced contract... | 10425088 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 26.3 | nM | 7.58 | In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A ... | 10425088 |
| D(2) dopamine receptor | Ki | = | 1047.13 | nM | 5.98 | In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in ... | 10425088 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 1096.48 | nM | 5.96 | In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C... | 10425088 |
| D(1A) dopamine receptor | Ki | = | 1548.82 | nM | 5.81 | In vitro ability to displace [3H]SCH-23390 binding from Dopamine receptor D1 in ... | 10425088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425088 | 10.1021/jm981094e | 5-hydroxytryptamine receptor 2A | 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 2C | 1 |
| 10425088 | 10.1021/jm981094e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine