Compound Detail
CHEMBL540822
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Basic Information
| ChEMBL ID | CHEMBL540822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBOOILBWEFGGBO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL110847 |
| Active Moiety | CHEMBL110847 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
3.71
ALogP
5
HBA
0
HBD
32.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.09
Kd 1 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.09 | 7.09 | 81.3 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.95 | 6.95 | 112.2 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.84 | 6.84 | 144.5 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.79 | 6.79 | 162.2 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 5.27 | 5.27 | 5370.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 81.28 | nM | 7.09 | In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C... | 10425088 |
| Unchecked | Kd | = | 112.2 | nM | 6.95 | pA2 value was evaluated by measuring the inhibition of the 5-HT-induced contract... | 10425088 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 144.54 | nM | 6.84 | In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A ... | 10425088 |
| D(2) dopamine receptor | Ki | = | 162.18 | nM | 6.79 | In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in ... | 10425088 |
| D(1A) dopamine receptor | Ki | = | 5370.32 | nM | 5.27 | 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