Compound Detail
CHEMBL487569
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 | CHEMBL487569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGFRRYAZOMJDQL-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
2
PK Parameters
14
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
2.92
ALogP
7
HBA
1
HBD
91.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.72
IC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.72 | 9.71 | 0.2 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.3 | mL.min-1.kg-1 | Homo sapiens |
| CL | 110.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.19 | nM | 9.72 | Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK2... | 18947224 |
| Adenosine receptor A2a | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK... | 18835161 |
| Adenosine receptor A2a | Ki | = | 3.0 | nM | 8.52 | Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO ce... | 18947224 |
| Adenosine receptor A2a | IC50 | = | 17.0 | nM | 7.77 | Antagonist activity at human adenosine A2A receptor expressed in CHO cells asses... | 18947224 |
| Adenosine receptor A1 | Ki | = | 22.0 | nM | 7.66 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... | 18947224 |
| Adenosine receptor A2a | IC50 | = | 29.0 | nM | 7.54 | Activity at adenosine A2A receptor in rat PC12 cells assessed as intracellular c... | 18835161 |
| Cytochrome P450 3A4 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis | 18947224 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18947224 | 10.1021/jm800851u | Adenosine receptor A2a | 3 |
| 18947224 | 10.1021/jm800851u | No relevant target | 3 |
| 18947224 | 10.1021/jm800851u | Rattus norvegicus | 3 |
| 18835161 | 10.1016/j.bmcl.2008.09.048 | Adenosine receptor A2a | 2 |
| 18947224 | 10.1021/jm800851u | Cytochrome P450 3A4 | 2 |
| 18947224 | 10.1021/jm800851u | Liver microsomes | 2 |
| 18835161 | 10.1016/j.bmcl.2008.09.048 | No relevant target | 1 |
| 18835161 | 10.1016/j.bmcl.2008.09.048 | Cytochrome P450 3A4 | 1 |
| 18835161 | 10.1016/j.bmcl.2008.09.048 | Unchecked | 1 |
| 18835161 | 10.1016/j.bmcl.2008.09.048 | Rattus norvegicus | 1 |
| 18947224 | 10.1021/jm800851u | Adenosine receptor A1 | 1 |
| 18947224 | 10.1021/jm800851u | Unchecked | 1 |
| 18947224 | 10.1021/jm800851u | Brain | 1 |
| 18947224 | 10.1021/jm800851u | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine