Compound Detail
CHEMBL404131
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Basic Information
| ChEMBL ID | CHEMBL404131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIRDIKJQVSWMQR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
1.87
ALogP
6
HBA
2
HBD
101.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.76 | 5.76 | 1730.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell m... | 18226896 |
| Adenosine receptor A3 | Ki | = | 160.0 | nM | 6.8 | Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells | 18226896 |
| Adenosine receptor A2a | Ki | = | 1730.0 | nM | 5.76 | Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell me... | 18226896 |
| Adenosine receptor A1 | Ki | = | 1800.0 | nM | 5.75 | Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes | 18226896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Unchecked | 3 |
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Adenosine receptor A2b | 1 |
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Adenosine receptor A1 | 1 |
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Adenosine receptor A2a | 1 |
| 18226896 | 10.1016/j.bmcl.2008.01.008 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine