Compound Detail
CHEMBL4203542
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Cc1nc2cc(N3CCN(CCn4c(=O)n(C)c5c4nc(N)n4nc(-c6ccco6)nc54)CC3)c(F)cc2o1
Basic Information
| ChEMBL ID | CHEMBL4203542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZAQUZWWTITTFO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
532.5
MW (Da)
2.03
ALogP
13
HBA
1
HBD
141.7
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 9.82 | 9.61 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.05 | nM | 10.3 | Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induc... | 28835798 |
| Adenosine receptor A2a | Ki | = | 0.15 | nM | 9.82 | Antagonist activity at human A2A receptor expressed in HEK293 cell membranes ass... | 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