Compound Detail
CHEMBL4213177
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COc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4213177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPZMPIQUFFANFR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
1.45
ALogP
12
HBA
1
HBD
124.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.68 | 9.34 | 0.2 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 9.24 | 9.24 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.21 | nM | 9.68 | Antagonist activity at human A2A receptor expressed in HEK293 cell membranes ass... | 28835798 |
| Adenosine receptor A2a | Ki | = | 0.58 | nM | 9.24 | Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induc... | 28835798 |
| Adenosine receptor A2a | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell me... | 28835798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28835798 | 10.1021/acsmedchemlett.7b00175 | Adenosine receptor A2a | 3 |
| 28835798 | 10.1021/acsmedchemlett.7b00175 | ADMET | 2 |
| 28835798 | 10.1021/acsmedchemlett.7b00175 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine