Compound Detail
CHEMBL2431212
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Basic Information
| ChEMBL ID | CHEMBL2431212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STAFRSGTRKNXHF-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
265.3
MW (Da)
2.01
ALogP
3
HBA
1
HBD
54.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.62
Ki 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 CHEMBL2564 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
| Metabotropic glutamate receptor 5 CHEMBL3227 | EC50 | 7.48 | 7.48 | 33.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.96 | 5.96 | 1095.8 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.17 | 5.17 | 6746.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metabotropic glutamate receptor 5 | EC50 | = | 24.0 | nM | 7.62 | Positive allosteric modulation of rat mGluR5 | 24050755 |
| Metabotropic glutamate receptor 5 | EC50 | = | 33.0 | nM | 7.48 | Positive allosteric modulation of human mGluR5 | 24050755 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1095.85 | nM | 5.96 | PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra... | - |
| Muscarinic acetylcholine receptor M2 | Ki | = | 6746.06 | nM | 5.17 | PDSP Secondary Binding target: CHRM2 - Compounds are tested at 10 uM concentrati... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724696 | U2OS | 24 |
| - | 10.6019/CHEMBL5724696 | TERT-RPE1 | 12 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 9 |
| - | 10.6019/CHEMBL4689842 | U2OS | 8 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| 24050755 | 10.1021/jm401028t | Metabotropic glutamate receptor 5 | 3 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
Data from ChEMBL 36 via Core Engine