Compound Detail
CHEMBL5090557
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Basic Information
| ChEMBL ID | CHEMBL5090557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQPMBLYTIZGFII-YJBOKZPZSA-N |
4
Targets
4
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
4.56
ALogP
6
HBA
1
HBD
75.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.16 | 9.16 | 0.7 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 7.79 | 7.79 | 16.2 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.26 | 7.26 | 55.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 117.68 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 378.59 | nM | Rattus norvegicus |
| MRT | 64.98 | hr | Rattus norvegicus |
| T1/2 | 0.9278 | hr | Rattus norvegicus |
| T1/2 | 0.4667 | hr | Homo sapiens |
| T1/2 | 0.013 | hr | Rattus norvegicus |
| Tmax | 0.08333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.6918 | nM | 9.16 | Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in ... | 34436892 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 16.22 | nM | 7.79 | Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells m... | 34436892 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 38.02 | nM | 7.42 | Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells m... | 34436892 |
| D(2) dopamine receptor | Ki | = | 54.95 | nM | 7.26 | 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 | 11 |
| 34436892 | 10.1021/acs.jmedchem.1c00497 | Rattus norvegicus | 8 |
| 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