Compound Detail
CHEMBL2179674
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Basic Information
| ChEMBL ID | CHEMBL2179674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFTYDPUNZQSRIR-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
4.76
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.0 | 5.0 | 9960.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.0007 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.0083 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.6 | mL.min-1.g-1 | Homo sapiens |
| CL | 4.2 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 1.995 | nM | 8.7 | Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methy... | 23043420 |
| 5-hydroxytryptamine receptor 4 | IC50 | = | 2.8 | nM | 8.55 | Antagonist activity at human 5HT4ER expressed in CHO cells assessed as reduction... | 23043420 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9960.0 | nM | 5.0 | Inhibition of human ERG | 23043420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23043420 | 10.1021/jm300573d | Rattus norvegicus | 10 |
| 23043420 | 10.1021/jm300573d | Liver microsomes | 10 |
| 23043420 | 10.1021/jm300573d | Liver | 8 |
| 23043420 | 10.1021/jm300573d | ADMET | 8 |
| 23043420 | 10.1021/jm300573d | 5-hydroxytryptamine receptor 4 | 3 |
| 23043420 | 10.1021/jm300573d | Unchecked | 1 |
| 23043420 | 10.1021/jm300573d | Sigma non-opioid intracellular receptor 1 | 1 |
| 23043420 | 10.1021/jm300573d | Homo sapiens | 1 |
| 23043420 | 10.1021/jm300573d | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23043420 | 10.1021/jm300573d | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine