Compound Detail
CHEMBL487497
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O=C(Nc1ccc(F)cc1)Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL487497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLHVMYLPYPPJJK-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
6.46
ALogP
7
HBA
3
HBD
109.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.04
EC50 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.04 | 7.04 | 92.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.97 | 6.97 | 107.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.78 | 6.78 | 167.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 5.0 | 4.9 | 9950.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.003667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 92.0 | nM | 7.04 | Binding affinity to human recombinant adenosine A3 receptor | 24164628 |
| Adenosine receptor A1 | Ki | = | 107.0 | nM | 6.97 | Binding affinity to rat recombinant adenosine A1 receptor | 24164628 |
| Adenosine receptor A2a | Ki | = | 167.0 | nM | 6.78 | Binding affinity to human recombinant adenosine receptor A2a | 24164628 |
| Adenosine receptor A2a | EC50 | = | 9950.0 | nM | 5.0 | Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre... | 18045744 |
| Adenosine receptor A2a | EC50 | = | 16000.0 | nM | 4.8 | Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expre... | 18045744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18045744 | 10.1016/j.ejmech.2007.10.021 | Adenosine receptor A2a | 6 |
| 18045744 | 10.1016/j.ejmech.2007.10.021 | Adenosine receptor A1 | 2 |
| 18045744 | 10.1016/j.ejmech.2007.10.021 | Adenosine receptor A3 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2a | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2b | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine