Compound Detail
CHEMBL2024119
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Basic Information
| ChEMBL ID | CHEMBL2024119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDFNRBWLVZWETQ-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
15
PK Parameters
15
Publications
0
Known Names
Molecular Properties
331.3
MW (Da)
3.51
ALogP
5
HBA
1
HBD
77.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.59
Kd 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.59 | 8.5033 | 2.6 | 3 |
| Adenosine receptor A2a CHEMBL251 | Kd | 8.5 | 8.5 | 3.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.6 | 7.5367 | 25.1 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 397.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 846.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 846.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 736.49 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| Fu | 0.036 | - | Rattus norvegicus |
| T1/2 | 1.433 | hr | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Rattus norvegicus |
| Vd | 4.6 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 2.57 | nM | 8.59 | Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... | - |
| Adenosine receptor A2a | Kd | = | 3.162 | nM | 8.5 | Binding affinity to adenosine A2A receptor by surface plasmon resonance | 22220592 |
| Adenosine receptor A2a | Ki | = | 3.467 | nM | 8.46 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... | 22220592 |
| Adenosine receptor A2a | Ki | = | 3.5 | nM | 8.46 | Inhibition of human recombinant adenosine receptor A2a | 24164628 |
| Adenosine receptor A1 | Ki | = | 25.1 | nM | 7.6 | Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... | - |
| Adenosine receptor A1 | Ki | = | 31.0 | nM | 7.51 | Inhibition of human recombinant adenosine A1 receptor | 24164628 |
| Adenosine receptor A1 | Ki | = | 31.62 | nM | 7.5 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 22220592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22220592 | 10.1021/jm201376w | Rattus norvegicus | 13 |
| 24164628 | 10.1021/jm4011669 | Rattus norvegicus | 7 |
| 22220592 | 10.1021/jm201376w | Adenosine receptor A2a | 2 |
| 22220592 | 10.1021/jm201376w | Nucleic Acid | 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 | Brain | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2b | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2a | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A3 | 1 |
| 24164628 | 10.1021/jm4011669 | Nucleic Acid | 1 |
| 24164628 | 10.1021/jm4011669 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine