Compound Detail
CHEMBL458224
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 | CHEMBL458224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGADYIBOWLXZLA-CQSZACIVSA-N |
6
Targets
8
Activities
2
Assay Types
1
PK Parameters
17
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
1.85
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.33
IC50 2 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.33 | 8.075 | 4.7 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.84 | 6.84 | 145.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.79 | 6.79 | 162.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Tmax | 0.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 4.7 | nM | 8.33 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... | 19140664 |
| Adenosine receptor A2a | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK... | 24332624 |
| Adenosine receptor A3 | Ki | = | 19.0 | nM | 7.72 | Inhibition of human adenosine A3 receptor | 19140664 |
| Adenosine receptor A2a | Ki | = | 48.0 | nM | 7.32 | Displacement of [3H]ZM241385 from rat adenosine A2A receptor expressed in CHO ce... | 19140664 |
| Adenosine receptor A2a | IC50 | = | 85.0 | nM | 7.07 | Antagonist activity at human adenosine A2A receptor assessed as inhibition of CG... | 19140664 |
| Adenosine receptor A2b | Ki | = | 145.0 | nM | 6.84 | Inhibition of human adenosine A2B receptor | 19140664 |
| Adenosine receptor A1 | Ki | = | 162.0 | nM | 6.79 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... | 19140664 |
| Cytochrome P450 1A2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP1A2 | 19140664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19140664 | 10.1021/jm800908d | Rattus norvegicus | 9 |
| 19140664 | 10.1021/jm800908d | ADMET | 5 |
| 19140664 | 10.1021/jm800908d | Brain | 5 |
| 19140664 | 10.1021/jm800908d | Adenosine receptor A2a | 3 |
| 24332624 | 10.1016/j.bmcl.2013.11.051 | Adenosine receptor A2a | 2 |
| 19140664 | 10.1021/jm800908d | No relevant target | 2 |
| 19140664 | 10.1021/jm800908d | Caco-2 | 2 |
| 19140664 | 10.1021/jm800908d | Cytochrome P450 1A2 | 1 |
| 19140664 | 10.1021/jm800908d | Adenosine receptor A3 | 1 |
| 19140664 | 10.1021/jm800908d | Adenosine receptor A2b | 1 |
| 19140664 | 10.1021/jm800908d | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19140664 | 10.1021/jm800908d | Cytochrome P450 2C19 | 1 |
| 19140664 | 10.1021/jm800908d | Cytochrome P450 2C9 | 1 |
| 19140664 | 10.1021/jm800908d | Cytochrome P450 2D6 | 1 |
| 19140664 | 10.1021/jm800908d | Cytochrome P450 3A4 | 1 |
| 19140664 | 10.1021/jm800908d | Adenosine receptor A1 | 1 |
| 19140664 | 10.1021/jm800908d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine