Compound Detail
CHEMBL604647
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CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(C#Cc4ccc(C(F)(F)F)cc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL604647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUGAOLISVOOLRS-BITNSZHFSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
476.4
MW (Da)
0.58
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.5
EC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 6.5 | 6.5 | 315.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.61 | 5.61 | 2432.0 | 2 |
| Adenosine receptor A2a CHEMBL302 | EC50 | 5.52 | 5.52 | 2990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 315.0 | nM | 6.5 | Binding affinity towards adenosine A2A receptor in rat brain striatum | 11170643 |
| Adenosine receptor A2a | Ki | = | 315.0 | nM | 6.5 | Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS... | 7739005 |
| Adenosine receptor A1 | Ki | = | 2432.0 | nM | 5.61 | Binding affinity towards adenosine A1 receptor in rat brain cortex | 11170643 |
| Adenosine receptor A1 | Ki | = | 2432.0 | nM | 5.61 | Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a... | 7739005 |
| Adenosine receptor A2a | EC50 | = | 2990.0 | nM | 5.52 | Functional activity against adenosine A2a receptor from rat aorta. | 7739005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7739005 | 10.1021/jm00009a007 | Adenosine receptor A2a | 3 |
| 7739005 | 10.1021/jm00009a007 | Adenosine receptor A1 | 2 |
| 11170643 | 10.1021/jm0003642 | Adenosine receptor A1 | 1 |
| 11170643 | 10.1021/jm0003642 | Adenosine receptor A2a | 1 |
| 7739005 | 10.1021/jm00009a007 | ADMET | 1 |
| 7739005 | 10.1021/jm00009a007 | Adenosine receptors; A1 & A2a | 1 |
Data from ChEMBL 36 via Core Engine