Compound Detail
CHEMBL486950
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Basic Information
| ChEMBL ID | CHEMBL486950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTJDEJXKPAATAY-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
2.91
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.04
IC50 1 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.04 | 9.02 | 0.9 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.13 | 6.13 | 740.0 | 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 | = | 0.92 | nM | 9.04 | Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK2... | 18947224 |
| Adenosine receptor A2a | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK... | 18835161 |
| Adenosine receptor A1 | Ki | = | 65.0 | nM | 7.19 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... | 18947224 |
| Cytochrome P450 3A4 | IC50 | = | 740.0 | nM | 6.13 | Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis | 18947224 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18947224 | 10.1021/jm800851u | Liver microsomes | 2 |
| 18835161 | 10.1016/j.bmcl.2008.09.048 | Adenosine receptor A2a | 1 |
| 18835161 | 10.1016/j.bmcl.2008.09.048 | Unchecked | 1 |
| 18947224 | 10.1021/jm800851u | Cytochrome P450 3A4 | 1 |
| 18947224 | 10.1021/jm800851u | Adenosine receptor A2a | 1 |
| 18947224 | 10.1021/jm800851u | Adenosine receptor A1 | 1 |
| 18947224 | 10.1021/jm800851u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine