Compound Detail
CHEMBL4205936
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Basic Information
| ChEMBL ID | CHEMBL4205936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFHAKBSSOYHMLY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
4.11
ALogP
7
HBA
0
HBD
68.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.22
IC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | EC50 | 8.22 | 7.95 | 6.0 | 2 |
| 5-hydroxytryptamine receptor 4 CHEMBL4317 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1753.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2314.85 | nM | Rattus norvegicus |
| F | 124.0 | % | Rattus norvegicus |
| Fu | 0.17 | - | Rattus norvegicus |
| Fu | 0.24 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | EC50 | = | 6.0 | nM | 8.22 | Agonist activity at recombinant human 5-HT4D receptor expressed in CHO cells ass... | 29763304 |
| 5-hydroxytryptamine receptor 4 | EC50 | = | 6.0 | nM | 8.22 | Agonist activity at recombinant rat 5-HT4L receptor expressed in CHO cells asses... | 29763304 |
| 5-hydroxytryptamine receptor 4 | EC50 | = | 21.0 | nM | 7.68 | Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells ass... | 29763304 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human ERG expressed in HEK293 cells by patch clamp method | 29763304 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29763304 | 10.1021/acs.jmedchem.8b00457 | Rattus norvegicus | 9 |
| 29763304 | 10.1021/acs.jmedchem.8b00457 | ADMET | 5 |
| 29763304 | 10.1021/acs.jmedchem.8b00457 | 5-hydroxytryptamine receptor 4 | 4 |
| 29763304 | 10.1021/acs.jmedchem.8b00457 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 29763304 | 10.1021/acs.jmedchem.8b00457 | Cytochrome P450 3A4 | 1 |
| 29763304 | 10.1021/acs.jmedchem.8b00457 | Cytochrome P450 2D6 | 1 |
| 29763304 | 10.1021/acs.jmedchem.8b00457 | Mus musculus | 1 |
| 29763304 | 10.1021/acs.jmedchem.8b00457 | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine