Compound Detail
CHEMBL2024120
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Basic Information
| ChEMBL ID | CHEMBL2024120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIFJFWNMMFGQLP-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
349.3
MW (Da)
3.65
ALogP
5
HBA
1
HBD
77.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.34
Kd 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.34 | 8.25 | 4.6 | 3 |
| Adenosine receptor A2a CHEMBL251 | Kd | 7.6 | 7.6 | 25.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.93 | 6.9167 | 117.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.617 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 4.571 | nM | 8.34 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... | 22220592 |
| Adenosine receptor A2a | Ki | = | 4.57 | nM | 8.34 | Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... | - |
| Adenosine receptor A2a | Ki | = | 8.51 | nM | 8.07 | Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... | - |
| Adenosine receptor A2a | Kd | = | 25.12 | nM | 7.6 | Binding affinity to adenosine A2A receptor by surface plasmon resonance | 22220592 |
| Adenosine receptor A1 | Ki | = | 117.49 | nM | 6.93 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 22220592 |
| Adenosine receptor A1 | Ki | = | 117.0 | nM | 6.93 | Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... | - |
| Adenosine receptor A1 | Ki | = | 129.0 | nM | 6.89 | Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22220592 | 10.1021/jm201376w | Adenosine receptor A2a | 2 |
| 22220592 | 10.1021/jm201376w | Adenosine receptor A1 | 1 |
| 22220592 | 10.1021/jm201376w | Liver microsomes | 1 |
| 22220592 | 10.1021/jm201376w | No relevant target | 1 |
| 22220592 | 10.1021/jm201376w | Plasma | 1 |
Data from ChEMBL 36 via Core Engine