Compound Detail
CHEMBL5618291
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 | CHEMBL5618291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFMLXCNESJKXFY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6070424 |
| Active Moiety | CHEMBL6070424 |
3
Targets
6
Activities
2
Assay Types
30
PK Parameters
11
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
3.64
ALogP
7
HBA
0
HBD
50.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.82
Ki 3 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 10.07 | 10.07 | 0.1 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | IC50 | 9.82 | 9.82 | 0.1 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 9.57 | 9.57 | 0.3 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 9.16 | 9.16 | 0.7 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 440.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 51.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 421.1 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 605.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 44.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 344.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 318.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1440.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1460.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7910.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 112.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 439.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 672.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1470.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4790.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7450.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 0.4677 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.0333 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.0857 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.1858 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.0192 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.0887 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.109 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.408 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.347 | ug.mL-1 | Rattus norvegicus |
| Cmax | 1.08 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.0362 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.14 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.238 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.333 | ug.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.079 | nM | 10.1 | Displacement of [3H]Ketanserin from recombinant human 5-HT2A receptor extracted ... | 38968440 |
| Alpha-1B adrenergic receptor | Ki | = | 0.086 | nM | 10.07 | Displacement of [3H]prazosin from recombinant human alpha 1B adrenoceptor extrac... | 38968440 |
| Alpha-1B adrenergic receptor | IC50 | = | 0.15 | nM | 9.82 | Displacement of [3H]prazosin from recombinant human alpha 1B adrenoceptor extrac... | 38968440 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 0.27 | nM | 9.57 | Displacement of [3H]Ketanserin from recombinant human 5-HT2A receptor extracted ... | 38968440 |
| Alpha-1D adrenergic receptor | Ki | = | 0.69 | nM | 9.16 | Displacement of [3H]prazosin from recombinant human alpha 1D adrenoceptor extrac... | 38968440 |
| Alpha-1D adrenergic receptor | IC50 | = | 1.4 | nM | 8.85 | Displacement of [3H]prazosin from recombinant human alpha 1D adrenoceptor extrac... | 38968440 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38968440 | 10.1021/acs.jmedchem.4c00626 | ADMET | 107 |
| 38968440 | 10.1021/acs.jmedchem.4c00626 | Rattus norvegicus | 27 |
| 38968440 | 10.1021/acs.jmedchem.4c00626 | 5-hydroxytryptamine receptor 2A | 5 |
| 38968440 | 10.1021/acs.jmedchem.4c00626 | Alpha-1A adrenergic receptor | 4 |
| 38968440 | 10.1021/acs.jmedchem.4c00626 | Alpha-1B adrenergic receptor | 2 |
| 38968440 | 10.1021/acs.jmedchem.4c00626 | Alpha-1D adrenergic receptor | 2 |
| 38968440 | 10.1021/acs.jmedchem.4c00626 | Cytochrome P450 3A4 | 1 |
| 38968440 | 10.1021/acs.jmedchem.4c00626 | Cytochrome P450 2C9 | 1 |
| 38968440 | 10.1021/acs.jmedchem.4c00626 | Cytochrome P450 1A2 | 1 |
| 38968440 | 10.1021/acs.jmedchem.4c00626 | Cytochrome P450 2C19 | 1 |
| 38968440 | 10.1021/acs.jmedchem.4c00626 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine