Compound Detail
CHEMBL4217582
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COc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL4217582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOIVEVTUZZPZIY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
1.59
ALogP
12
HBA
1
HBD
124.9
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 10.22 | 9.81 | 0.1 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 10.22 | 10.22 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.06 | nM | 10.22 | Antagonist activity at human A2A receptor expressed in HEK293 cell membranes ass... | 28835798 |
| Adenosine receptor A2a | Ki | = | 0.06 | nM | 10.22 | Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induc... | 28835798 |
| Adenosine receptor A2a | Ki | = | 0.4 | nM | 9.4 | 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