Compound Detail
CHEMBL441145
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Basic Information
| ChEMBL ID | CHEMBL441145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDBFFDSEFYGLOU-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
0.59
ALogP
8
HBA
1
HBD
85.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.64
EC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 6.52 | 6.52 | 302.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.2 | 6.2 | 630.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.14 | 5.14 | 7200.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 230.0 | nM | 6.64 | Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... | 17827019 |
| Adenosine receptor A2a | EC50 | = | 302.0 | nM | 6.52 | Antagonist activity at human adenosine receptor A2a expressed in CHO cell membra... | 27485602 |
| Adenosine receptor A2a | Ki | = | 630.0 | nM | 6.2 | Displacement of [3H]MSX2 from human adenosine A2A receptor expressed in CHO cell... | 17827019 |
| Adenosine receptor A2b | Ki | = | 7200.0 | nM | 5.14 | Displacement of [3H]ZM-241385 from human adenosine A2B receptor expressed in CHO... | 17827019 |
| Adenosine receptor A1 | Ki | = | 25000.0 | nM | 4.6 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... | 17827019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17827019 | 10.1016/j.bmc.2007.07.051 | Adenosine receptor A2a | 3 |
| 17827019 | 10.1016/j.bmc.2007.07.051 | Adenosine receptor A1 | 3 |
| 17827019 | 10.1016/j.bmc.2007.07.051 | Adenosine receptor A3 | 2 |
| 27485602 | 10.1016/j.bmc.2016.07.028 | Adenosine receptor A2a | 2 |
| 17827019 | 10.1016/j.bmc.2007.07.051 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine