Compound Detail
CHEMBL3330823
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Basic Information
| ChEMBL ID | CHEMBL3330823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDXZENOQNDFIER-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
11
PK Parameters
14
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
4.43
ALogP
5
HBA
0
HBD
44.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 1 CHEMBL3772 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.01 | 5.01 | 9870.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9074.67 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8266.67 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1500.83 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 947.67 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 23.43 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 545.3 | nM | Rattus norvegicus |
| F | 16.5 | % | Rattus norvegicus |
| MRT | 1.502 | hr | Rattus norvegicus |
| T1/2 | 2.728 | hr | Rattus norvegicus |
| T1/2 | 5.162 | hr | Rattus norvegicus |
| Tmax | 0.8833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 1 | IC50 | = | 45.0 | nM | 7.35 | Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assesse... | 25127154 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9870.0 | nM | 5.01 | Inhibition of human ERG expressed in CHO-K1 cells by whole cell patch-clamp assa... | 25127154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25127154 | 10.1016/j.ejmech.2014.08.027 | Rattus norvegicus | 12 |
| 25127154 | 10.1016/j.ejmech.2014.08.027 | Metabotropic glutamate receptor 1 | 3 |
| 25127154 | 10.1016/j.ejmech.2014.08.027 | Metabotropic glutamate receptor 5 | 2 |
| 25127154 | 10.1016/j.ejmech.2014.08.027 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 25127154 | 10.1016/j.ejmech.2014.08.027 | Plasma | 2 |
| 25127154 | 10.1016/j.ejmech.2014.08.027 | Brain | 2 |
| 25127154 | 10.1016/j.ejmech.2014.08.027 | Nucleic Acid | 2 |
| 25127154 | 10.1016/j.ejmech.2014.08.027 | Liver microsome | 1 |
| 25127154 | 10.1016/j.ejmech.2014.08.027 | Cytochrome P450 1A2 | 1 |
| 25127154 | 10.1016/j.ejmech.2014.08.027 | Cytochrome P450 2C9 | 1 |
| 25127154 | 10.1016/j.ejmech.2014.08.027 | Cytochrome P450 2C19 | 1 |
| 25127154 | 10.1016/j.ejmech.2014.08.027 | Cytochrome P450 2D6 | 1 |
| 25127154 | 10.1016/j.ejmech.2014.08.027 | Cytochrome P450 3A4 | 1 |
| 25127154 | 10.1016/j.ejmech.2014.08.027 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine