Compound Detail
CHEMBL487554
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Basic Information
| ChEMBL ID | CHEMBL487554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHHRYINUVNKFTA-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
2.13
ALogP
8
HBA
1
HBD
98.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.33
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.33 | 9.33 | 0.5 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 160.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.47 | nM | 9.33 | Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK2... | 18947224 |
| Adenosine receptor A2a | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO ce... | 18947224 |
| Adenosine receptor A2a | IC50 | = | 18.0 | nM | 7.75 | Antagonist activity at human adenosine A2A receptor expressed in CHO cells asses... | 18947224 |
| Adenosine receptor A1 | Ki | = | 34.0 | nM | 7.47 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... | 18947224 |
| Cytochrome P450 3A4 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis | 18947224 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18947224 | 10.1021/jm800851u | Adenosine receptor A2a | 3 |
| 18947224 | 10.1021/jm800851u | No relevant target | 3 |
| 18947224 | 10.1021/jm800851u | Liver microsomes | 2 |
| 18947224 | 10.1021/jm800851u | Cytochrome P450 3A4 | 1 |
| 18947224 | 10.1021/jm800851u | Adenosine receptor A1 | 1 |
| 18947224 | 10.1021/jm800851u | Unchecked | 1 |
| 18947224 | 10.1021/jm800851u | Rattus norvegicus | 1 |
| 18947224 | 10.1021/jm800851u | Brain | 1 |
Data from ChEMBL 36 via Core Engine