Compound Detail
CHEMBL2113417
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C=C(C)C#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL2113417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSPVHBKLXQHARH-PFHKOEEOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
-0.91
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.56
EC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 7.56 | 7.56 | 27.3 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.78 | 6.78 | 167.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 27.3 | nM | 7.56 | Affinity for the adenosine A2 receptor was evaluated in a competition assay in r... | 8201607 |
| Adenosine receptor A1 | Ki | = | 167.0 | nM | 6.78 | Affinity for adenosine A1 receptor assayed in a competition assay in rat brain u... | 8201607 |
| Adenosine A2 receptor | EC50 | = | 1200.0 | nM | 5.92 | Negative chronotropic activity via A2 Adenosine receptor was tested monitoring v... | 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 | Adenosine receptor A2a | 1 |
| 8201607 | 10.1021/jm00037a024 | Adenosine receptors; A1 & A2 | 1 |
| 8201607 | 10.1021/jm00037a024 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine