Compound Detail
CHEMBL1830698
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Basic Information
| ChEMBL ID | CHEMBL1830698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIOXQGMSPSEKCA-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
2.77
ALogP
5
HBA
2
HBD
66.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.66
IC50 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 4 CHEMBL2736 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 37.0 | ml/min | Rattus norvegicus |
| CL | 5.6 | L/min | Homo sapiens |
| Fu | 0.0043 | - | Rattus norvegicus |
| Fu | 0.023 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 4 | EC50 | = | 220.0 | nM | 6.66 | Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells as... | 21688779 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of human ERG | 21688779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21688779 | 10.1021/jm200290z | Plasma | 4 |
| 21688779 | 10.1021/jm200290z | ADMET | 3 |
| 21688779 | 10.1021/jm200290z | No relevant target | 3 |
| 21688779 | 10.1021/jm200290z | MDCK | 3 |
| 21688779 | 10.1021/jm200290z | Metabotropic glutamate receptor 4 | 2 |
| 21688779 | 10.1021/jm200290z | Metabotropic glutamate receptor 1 | 2 |
| 21688779 | 10.1021/jm200290z | Metabotropic glutamate receptor 2 | 2 |
| 21688779 | 10.1021/jm200290z | Metabotropic glutamate receptor 3 | 2 |
| 21688779 | 10.1021/jm200290z | Metabotropic glutamate receptor 5 | 2 |
| 21688779 | 10.1021/jm200290z | Metabotropic glutamate receptor 7 | 2 |
| 21688779 | 10.1021/jm200290z | Brain | 2 |
| 21688779 | 10.1021/jm200290z | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21688779 | 10.1021/jm200290z | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine