Compound Detail
CHEMBL521356
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Basic Information
| ChEMBL ID | CHEMBL521356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOXNJVPEQQKBIP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
3.29
ALogP
7
HBA
1
HBD
88.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.25 | 9.25 | 0.6 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.51 | 7.51 | 31.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Homo sapiens |
| CL | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.56 | nM | 9.25 | Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK2... | 18947224 |
| Adenosine receptor A1 | Ki | = | 31.0 | nM | 7.51 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... | 18947224 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18947224 | 10.1021/jm800851u | Liver microsomes | 2 |
| 18947224 | 10.1021/jm800851u | Adenosine receptor A2a | 1 |
| 18947224 | 10.1021/jm800851u | Adenosine receptor A1 | 1 |
| 18947224 | 10.1021/jm800851u | Unchecked | 1 |
| 18947224 | 10.1021/jm800851u | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine