Compound Detail
CHEMBL2113404
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC4(O)CCCC4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYXSCACZBVVAPD-MOROJQBDSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
-1.18
ALogP
10
HBA
5
HBD
168.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.8
Ki 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | EC50 | 6.8 | 6.8 | 159.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | EC50 | 6.32 | 6.32 | 475.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 0.6 | nM | 9.22 | Affinity for the adenosine A2 receptor was evaluated in a competition assay in r... | 8201607 |
| Adenosine receptor A1 | Ki | = | 4.0 | nM | 8.4 | Affinity for adenosine A1 receptor assayed in a competition assay in rat brain u... | 8201607 |
| Adenosine A2 receptor | EC50 | = | 159.0 | nM | 6.8 | Negative chronotropic activity for A2 Adenosine receptor as vasodilation in rat ... | 8201607 |
| Adenosine receptor A1 | EC50 | = | 475.0 | nM | 6.32 | Negative chronotropic activity for A1 Adenosine receptor in spontaneously beatin... | 8201607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8201607 | 10.1021/jm00037a024 | Adenosine receptor A1 | 2 |
| 8201607 | 10.1021/jm00037a024 | Adenosine A2 receptor | 2 |
| 8201607 | 10.1021/jm00037a024 | Oryctolagus cuniculus | 1 |
| 8201607 | 10.1021/jm00037a024 | Adenosine receptors; A1 & A2 | 1 |
| 8201607 | 10.1021/jm00037a024 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine