Compound Detail
CHEMBL4202825
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Basic Information
| ChEMBL ID | CHEMBL4202825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTYHZMAZUWOXNC-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
2.44
ALogP
7
HBA
2
HBD
138.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.39
EC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.39 | 6.39 | 406.5 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.0 | 6.0 | 1003.6 | 1 |
| Free fatty acid receptor 4 CHEMBL5339 | EC50 | 5.93 | 5.93 | 1178.1 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.18 | 5.18 | 6674.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | EC50 | = | 31.0 | nM | 7.51 | Agonist activity at human adenosine A2B receptor expressed in CHO cell membranes... | 29525433 |
| Kappa-type opioid receptor | Ki | = | 406.53 | nM | 6.39 | PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati... | - |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1003.61 | nM | 6.0 | PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra... | - |
| Free fatty acid receptor 4 | EC50 | = | 1178.07 | nM | 5.93 | GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4 | - |
| 5-hydroxytryptamine receptor 1B | Ki | = | 6674.21 | nM | 5.18 | PDSP Secondary Binding target: HTR1B - 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 | U2OS | 9 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 6 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
Data from ChEMBL 36 via Core Engine