Compound Detail
CHEMBL223846
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL223846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFMJXEMKAVCGPF-IOSLPCCCSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
311.3
MW (Da)
-1.58
ALogP
10
HBA
4
HBD
148.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.44 | 6.44 | 360.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.25 | 6.25 | 568.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.58 | 5.58 | 2640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 360.0 | nM | 6.44 | Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO... | 17378544 |
| Adenosine receptor A3 | Ki | = | 568.0 | nM | 6.25 | Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... | 17378544 |
| Adenosine receptor A1 | Ki | = | 1300.0 | nM | 5.89 | Binding affinity towards adenosine A1 receptor in rat brain cortex | 11170643 |
| Adenosine receptor A2a | Ki | = | 1500.0 | nM | 5.82 | Binding affinity towards adenosine A2A receptor in rat brain striatum | 11170643 |
| Adenosine receptor A1 | Ki | = | 2640.0 | nM | 5.58 | Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells | 17378544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378544 | 10.1021/jm061278q | Adenosine receptor A3 | 2 |
| 11170643 | 10.1021/jm0003642 | Adenosine receptor A1 | 1 |
| 11170643 | 10.1021/jm0003642 | Adenosine receptor A2a | 1 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A2b | 1 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A1 | 1 |
| 17378544 | 10.1021/jm061278q | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine