Compound Detail
CHEMBL542181
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Basic Information
| ChEMBL ID | CHEMBL542181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSTBOEQUBUXEKN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL444269 |
| Active Moiety | CHEMBL444269 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
3.19
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.44
Kd 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.44 | 6.44 | 363.1 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.21 | 6.21 | 616.6 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.19 | 6.19 | 645.6 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.05 | 6.05 | 891.2 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 5.43 | 5.43 | 3715.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 363.08 | nM | 6.44 | In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C... | 10425088 |
| Unchecked | Kd | = | 616.6 | nM | 6.21 | pA2 value was evaluated by measuring the inhibition of the 5-HT-induced contract... | 10425088 |
| D(2) dopamine receptor | Ki | = | 645.65 | nM | 6.19 | In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in ... | 10425088 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 891.25 | nM | 6.05 | In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A ... | 10425088 |
| D(1A) dopamine receptor | Ki | = | 3715.35 | nM | 5.43 | 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