Compound Detail
CHEMBL5187501
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 | CHEMBL5187501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKEVNHGVRXQWRJ-UHFFFAOYSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
325.3
MW (Da)
2.60
ALogP
7
HBA
2
HBD
105.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.71
Kd 2 meas. best 6.99
Ki 2 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | IC50 | 8.71 | 8.71 | 1.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.99 | 7.99 | 10.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 6.99 | 6.99 | 102.3 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.64 | 6.64 | 229.1 | 1 |
| Adenosine receptor A3 CHEMBL256 | Kd | 5.91 | 5.91 | 1230.3 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.49 | 5.49 | 3235.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | IC50 | = | 1.95 | nM | 8.71 | Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO ce... | 36173355 |
| Adenosine receptor A1 | IC50 | = | 10.23 | nM | 7.99 | Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells ... | 36173355 |
| Adenosine receptor A1 | Kd | = | 102.33 | nM | 6.99 | Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoB... | 36173355 |
| Adenosine receptor A1 | Ki | = | 229.09 | nM | 6.64 | Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells ass... | 36173355 |
| Adenosine receptor A3 | Kd | = | 1230.27 | nM | 5.91 | Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells... | 36173355 |
| Adenosine receptor A3 | Ki | = | 3235.94 | nM | 5.49 | Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells ass... | 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 |
| 36173355 | 10.1021/acs.jmedchem.2c01123 | Adenosine receptor A2a | 1 |
| 36173355 | 10.1021/acs.jmedchem.2c01123 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine