Compound Detail
CHEMBL5201810
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 | CHEMBL5201810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYBPJNFBBWLYQS-UHFFFAOYSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
3.75
ALogP
5
HBA
4
HBD
94.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 6.55
IC50 2 meas. best 8.52
Ki 2 meas. best 9.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.94 | 9.94 | 0.1 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 6.55 | 6.55 | 281.8 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 6.45 | 6.38 | 354.8 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.44 | 6.44 | 363.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.1148 | nM | 9.94 | Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells ass... | 36173355 |
| Adenosine receptor A3 | IC50 | = | 3.02 | nM | 8.52 | Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO ce... | 36173355 |
| Adenosine receptor A1 | IC50 | = | 6.918 | nM | 8.16 | Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells ... | 36173355 |
| Adenosine receptor A1 | Kd | = | 281.84 | nM | 6.55 | Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoB... | 36173355 |
| Adenosine receptor A3 | Kd | = | 354.81 | nM | 6.45 | Binding affinity to Nluc-A3R (unknown origin) expressed in HEK293 cells by nanoB... | 36173355 |
| Adenosine receptor A1 | Ki | = | 363.08 | nM | 6.44 | Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells ass... | 36173355 |
| Adenosine receptor A3 | Kd | = | 489.78 | nM | 6.31 | Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells... | 36173355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36173355 | 10.1021/acs.jmedchem.2c01123 | Adenosine receptor A3 | 8 |
| 36173355 | 10.1021/acs.jmedchem.2c01123 | Adenosine receptor A1 | 8 |
Data from ChEMBL 36 via Core Engine