Compound Detail
CHEMBL4851044
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Basic Information
| ChEMBL ID | CHEMBL4851044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCXSPEMRGSBSEO-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
20
PK Parameters
12
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
4.16
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1F CHEMBL1805 | IC50 | 9.49 | 8.6 | 0.3 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 6.82 | 6.82 | 150.9 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 5.67 | 5.67 | 2158.5 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 5.31 | 5.31 | 4871.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 5.15 | 5.15 | 7060.5 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 5.07 | 5.07 | 8605.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 128.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 404.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 849.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5294.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10237.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3200.0 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 45168.0 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 67369.0 | ng.hr.mL-1 | Macaca mulatta |
| CL | 127.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 289.96 | nM | Rattus norvegicus |
| Cmax | 231.97 | nM | Rattus norvegicus |
| Cmax | 421.76 | nM | Rattus norvegicus |
| Cmax | 1378.64 | nM | Rattus norvegicus |
| Cmax | 2216.89 | nM | Rattus norvegicus |
| Cmax | 2013.92 | nM | Macaca mulatta |
| Cmax | 8999.37 | nM | Macaca mulatta |
| Cmax | 9568.75 | nM | Macaca mulatta |
| F | 64.0 | % | Rattus norvegicus |
| T1/2 | 1.33 | hr | Rattus norvegicus |
| T1/2 | 2.95 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1F | IC50 | = | 0.32 | nM | 9.49 | Binding affinity to human 5HT1F receptor | 34419891 |
| 5-hydroxytryptamine receptor 1F | IC50 | = | 19.55 | nM | 7.71 | Agonist activity at 5HT1F receptor (unknown origin) expressed in HEK293 cells me... | 34419891 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 150.95 | nM | 6.82 | Binding affinity to human 5HT1A receptor | 34419891 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 2158.5 | nM | 5.67 | Binding affinity to human 5HT1B receptor | 34419891 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 4871.0 | nM | 5.31 | Binding affinity to human 5HT2A receptor | 34419891 |
| 5-hydroxytryptamine receptor 2C | IC50 | = | 7060.5 | nM | 5.15 | Binding affinity to human 5HT2C receptor | 34419891 |
| 5-hydroxytryptamine receptor 2B | IC50 | = | 8605.0 | nM | 5.07 | Binding affinity to human 5HT2B receptor | 34419891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34419891 | 10.1016/j.ejmech.2021.113782 | ADMET | 28 |
| 34419891 | 10.1016/j.ejmech.2021.113782 | Unchecked | 4 |
| 34419891 | 10.1016/j.ejmech.2021.113782 | 5-hydroxytryptamine receptor 1F | 3 |
| 34419891 | 10.1016/j.ejmech.2021.113782 | Rattus norvegicus | 3 |
| 34419891 | 10.1016/j.ejmech.2021.113782 | 5-hydroxytryptamine receptor 1A | 1 |
| 34419891 | 10.1016/j.ejmech.2021.113782 | 5-hydroxytryptamine receptor 1B | 1 |
| 34419891 | 10.1016/j.ejmech.2021.113782 | 5-hydroxytryptamine receptor 2A | 1 |
| 34419891 | 10.1016/j.ejmech.2021.113782 | 5-hydroxytryptamine receptor 2B | 1 |
| 34419891 | 10.1016/j.ejmech.2021.113782 | 5-hydroxytryptamine receptor 2C | 1 |
| 34419891 | 10.1016/j.ejmech.2021.113782 | 5-hydroxytryptamine receptor 3A | 1 |
| 34419891 | 10.1016/j.ejmech.2021.113782 | 5-HT1A/5-HT1F | 1 |
| 34419891 | 10.1016/j.ejmech.2021.113782 | 5-HT1B/5-HT1F | 1 |
Data from ChEMBL 36 via Core Engine