Compound Detail
CHEMBL4212821
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Cn1c(=O)n(CCN2CCN(c3ccc(OC4CCOC4)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
Basic Information
| ChEMBL ID | CHEMBL4212821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMMFUGMKQUTMNT-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
1.61
ALogP
13
HBA
1
HBD
134.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.7 | 9.68 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell me... | 28835798 |
| Adenosine receptor A2a | Ki | = | 0.22 | nM | 9.66 | Antagonist activity at human A2A receptor expressed in HEK293 cell membranes ass... | 28835798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28835798 | 10.1021/acsmedchemlett.7b00175 | Adenosine receptor A2a | 2 |
| 28835798 | 10.1021/acsmedchemlett.7b00175 | ADMET | 2 |
| 28835798 | 10.1021/acsmedchemlett.7b00175 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine