Compound Detail
CHEMBL227279
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 | CHEMBL227279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUIYCLQDMOOVSQ-IXPVHAAZSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
412.3
MW (Da)
2.71
ALogP
8
HBA
3
HBD
96.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.59 | 7.59 | 25.8 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.8 | 5.8 | 1600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | Ki | = | 0.62 | nM | 9.21 | Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by ... | 28799755 |
| Adenosine receptor A3 | Ki | = | 25.8 | nM | 7.59 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 17555308 |
| Adenosine receptor A3 | Ki | = | 25.8 | nM | 7.59 | Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... | 28799755 |
| Adenosine receptor A2a | Ki | = | 1600.0 | nM | 5.8 | Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... | 17555308 |
| Adenosine receptor A2a | Ki | = | 1600.0 | nM | 5.8 | Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK2... | 28799755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17555308 | 10.1021/jm070259t | Adenosine receptor A3 | 2 |
| 28799755 | 10.1021/acs.jmedchem.7b00805 | Unchecked | 2 |
| 17555308 | 10.1021/jm070259t | Adenosine receptor A2a | 1 |
| 17555308 | 10.1021/jm070259t | Adenosine receptor A1 | 1 |
| 28799755 | 10.1021/acs.jmedchem.7b00805 | Adenosine receptor A1 | 1 |
| 28799755 | 10.1021/acs.jmedchem.7b00805 | Peroxisome proliferator-activated receptor delta | 1 |
| 28799755 | 10.1021/acs.jmedchem.7b00805 | Peroxisome proliferator-activated receptor gamma | 1 |
| 28799755 | 10.1021/acs.jmedchem.7b00805 | Peroxisome proliferator-activated receptor alpha | 1 |
| 28799755 | 10.1021/acs.jmedchem.7b00805 | Adenosine receptor A2a | 1 |
| 28799755 | 10.1021/acs.jmedchem.7b00805 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine