Compound Detail
CHEMBL261185
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 | CHEMBL261185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZUCBEYDRUCBCS-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
247.3
MW (Da)
3.39
ALogP
3
HBA
1
HBD
51.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.75
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.75 | 7.75 | 17.7 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.39 | 6.39 | 405.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Inhibition of LPS-induced PGE2 production in C57BL6 mouse peritoneal cells measu... | 30006172 |
| Adenosine receptor A1 | Ki | = | 17.7 | nM | 7.75 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 18258439 |
| Adenosine receptor A1 | Ki | = | 17.7 | nM | 7.75 | Displacement of [3H]DPCPX from A1 adenosine receptor (unknown origin) expressed ... | 35068155 |
| Adenosine receptor A2a | Ki | = | 405.0 | nM | 6.39 | Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK... | 18258439 |
| Adenosine receptor A2a | Ki | = | 405.0 | nM | 6.39 | Displacement of [3H]SCH-58261 from A2A adenosine receptor (unknown origin) expre... | 35068155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30006172 | 10.1016/j.ejmech.2018.07.010 | Unchecked | 3 |
| 18258439 | 10.1016/j.bmc.2008.01.013 | Adenosine receptor A1 | 2 |
| 18258439 | 10.1016/j.bmc.2008.01.013 | Adenosine receptor A2a | 1 |
| 18258439 | 10.1016/j.bmc.2008.01.013 | Adenosine receptor A3 | 1 |
| 35068155 | 10.1021/acs.jmedchem.1c01636 | Adenosine receptor A2a | 1 |
| 35068155 | 10.1021/acs.jmedchem.1c01636 | Adenosine receptor A1 | 1 |
| 35068155 | 10.1021/acs.jmedchem.1c01636 | Adenosine receptor A2b | 1 |
| 35068155 | 10.1021/acs.jmedchem.1c01636 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine