Compound Detail
CHEMBL455998
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Basic Information
| ChEMBL ID | CHEMBL455998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJZZCFUGJJVKFL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
2.39
ALogP
7
HBA
2
HBD
89.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.99 | 6.99 | 102.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.94 | 6.94 | 115.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 102.0 | nM | 6.99 | Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed ... | 18938084 |
| Adenosine receptor A2b | Ki | = | 115.0 | nM | 6.94 | Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in ... | 18938084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A2b | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A2a | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Unchecked | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A1 | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine