Compound Detail
CHEMBL5082182
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 | CHEMBL5082182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UERGTNHPAUDQLE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
436.9
MW (Da)
4.35
ALogP
5
HBA
0
HBD
63.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 7.78 | 7.78 | 16.6 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.67 | 7.67 | 21.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.79 | 6.79 | 162.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 289.47 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 159.47 | nM | Rattus norvegicus |
| MRT | 435.68 | hr | Rattus norvegicus |
| T1/2 | 5.31 | hr | Rattus norvegicus |
| T1/2 | 0.5333 | hr | Homo sapiens |
| T1/2 | 0.002 | hr | Rattus norvegicus |
| Tmax | 0.1383 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 4.365 | nM | 8.36 | Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in ... | 34436892 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 16.6 | nM | 7.78 | Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells m... | 34436892 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 21.38 | nM | 7.67 | Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells m... | 34436892 |
| D(2) dopamine receptor | Ki | = | 162.18 | nM | 6.79 | Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K... | 34436892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34436892 | 10.1021/acs.jmedchem.1c00497 | ADMET | 16 |
| 34436892 | 10.1021/acs.jmedchem.1c00497 | Rattus norvegicus | 7 |
| 34436892 | 10.1021/acs.jmedchem.1c00497 | 5-hydroxytryptamine receptor 2A | 2 |
| 34436892 | 10.1021/acs.jmedchem.1c00497 | 5-hydroxytryptamine receptor 6 | 2 |
| 34436892 | 10.1021/acs.jmedchem.1c00497 | 5-hydroxytryptamine receptor 7 | 2 |
| 34436892 | 10.1021/acs.jmedchem.1c00497 | D(2) dopamine receptor | 2 |
| 34436892 | 10.1021/acs.jmedchem.1c00497 | Muscarinic acetylcholine receptor M1 | 1 |
| 34436892 | 10.1021/acs.jmedchem.1c00497 | Histamine H1 receptor | 1 |
| 34436892 | 10.1021/acs.jmedchem.1c00497 | Alpha-1A adrenergic receptor | 1 |
| 34436892 | 10.1021/acs.jmedchem.1c00497 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine