Compound Detail
CHEMBL2179581
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Basic Information
| ChEMBL ID | CHEMBL2179581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXBISPPYROAIHZ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.02
ALogP
8
HBA
1
HBD
86.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.72
Ki 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 8.35 | 8.35 | 4.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 60.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | EC50 | = | 1.9 | nM | 8.72 | Agonist activity at human 5HT4D receptor expressed in HEK293 cells assessed as c... | 22974325 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 4.5 | nM | 8.35 | Displacement of [3H]GR113808 from human 5HT4D receptor expressed in HEK293 cells... | 22974325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22974325 | 10.1021/jm300953p | 5-hydroxytryptamine receptor 4 | 3 |
| 22974325 | 10.1021/jm300953p | Liver microsomes | 1 |
| 22974325 | 10.1021/jm300953p | ADMET | 1 |
| 22974325 | 10.1021/jm300953p | Cytochrome P450 2D6 | 1 |
| 22974325 | 10.1021/jm300953p | MDCK | 1 |
Data from ChEMBL 36 via Core Engine