Compound Detail
CHEMBL2024112
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Basic Information
| ChEMBL ID | CHEMBL2024112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMAOALRIGFSFDY-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
317.2
MW (Da)
4.09
ALogP
4
HBA
1
HBD
64.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.4
Kd 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.4 | 8.4 | 4.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.4 | 7.4 | 39.8 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.36 | 7.36 | 43.6 | 2 |
| Adenosine receptor A2a CHEMBL251 | Kd | 7.3 | 7.3 | 50.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 3.981 | nM | 8.4 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... | 22220592 |
| Adenosine receptor A2a | Ki | = | 3.98 | nM | 8.4 | Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... | - |
| Adenosine receptor A2b | Ki | = | 39.81 | nM | 7.4 | Inhibition of adenosine A2B receptor | 22220592 |
| Adenosine receptor A1 | Ki | = | 43.65 | nM | 7.36 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 22220592 |
| Adenosine receptor A1 | Ki | = | 43.7 | nM | 7.36 | Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... | - |
| Adenosine receptor A2a | Kd | = | 50.12 | nM | 7.3 | Binding affinity to adenosine A2A receptor by surface plasmon resonance | 22220592 |
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 |
| 22220592 | 10.1021/jm201376w | Adenosine receptor A3 | 1 |
| 22220592 | 10.1021/jm201376w | Unchecked | 1 |
| 22220592 | 10.1021/jm201376w | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine