Compound Detail
CHEMBL271202
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Basic Information
| ChEMBL ID | CHEMBL271202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVDKULPCDHAQIA-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
1.59
ALogP
9
HBA
1
HBD
92.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.05
IC50 2 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.05 | 8.05 | 9.0 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.7 | 5.7 | 1998.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.89 | 4.89 | 13000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 9.0 | nM | 8.05 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... | 18307292 |
| Adenosine receptor A2a | Ki | = | 9.0 | nM | 8.05 | Inhibition of human recombinant adenosine receptor A2a | 24164628 |
| Adenosine receptor A1 | Ki | = | 2000.0 | nM | 5.7 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... | 18307292 |
| Adenosine receptor A1 | Ki | = | 1998.0 | nM | 5.7 | Inhibition of human recombinant adenosine A1 receptor | 24164628 |
| Cytochrome P450 3A4 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of CYP3A4 | 18307292 |
| Cytochrome P450 3A4 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of CYP3A4 (unknown origin) | 24164628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18307292 | 10.1021/jm701185v | Adenosine receptor A2a | 1 |
| 18307292 | 10.1021/jm701185v | Adenosine receptor A1 | 1 |
| 18307292 | 10.1021/jm701185v | Unchecked | 1 |
| 18307292 | 10.1021/jm701185v | Cytochrome P450 3A4 | 1 |
| 24164628 | 10.1021/jm4011669 | Unchecked | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2b | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A2a | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A1 | 1 |
| 24164628 | 10.1021/jm4011669 | Adenosine receptor A3 | 1 |
| 24164628 | 10.1021/jm4011669 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine