Compound Detail
CHEMBL487372
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Basic Information
| ChEMBL ID | CHEMBL487372 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJOJVQBWEGAGTM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
1.88
ALogP
7
HBA
2
HBD
111.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.36 | 6.36 | 440.0 | 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 | = | 7.9 | nM | 8.1 | Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK2... | 18947224 |
| Adenosine receptor A1 | Ki | = | 440.0 | nM | 6.36 | 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 | Unchecked | 1 |
| 18947224 | 10.1021/jm800851u | Adenosine receptor A1 | 1 |
| 18947224 | 10.1021/jm800851u | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine