Compound Detail
CHEMBL260563
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Basic Information
| ChEMBL ID | CHEMBL260563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOCIMZNSNPOGOP-IWCJZZDYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
0.02
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.96
EC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.49 | 6.49 | 327.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.91 | 5.91 | 1230.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.1 | 5.1 | 7872.3 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1.1 | nM | 8.96 | Binding affinity against Human recombinant Adenosine A3 receptor stably transfec... | 12109910 |
| Adenosine receptor A1 | Ki | = | 327.0 | nM | 6.49 | Binding affinity against Human recombinant Adenosine A1 receptor stably transfec... | 12109910 |
| Adenosine receptor A2a | Ki | = | 1230.0 | nM | 5.91 | Binding affinity against Human recombinant Adenosine A2A receptor stably transfe... | 12109910 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 7872.27 | nM | 5.1 | PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentrati... | - |
| Adenosine receptor A2b | EC50 | = | 100000.0 | nM | 4.0 | Receptor-stimulated activity in CHO cells stably transfected with Human recombin... | 12109910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724696 | TERT-RPE1 | 24 |
| - | 10.6019/CHEMBL5724696 | U2OS | 24 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 8 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 18321038 | 10.1021/jm701442d | Adenosine receptor A2b | 2 |
Data from ChEMBL 36 via Core Engine