Compound Detail
CHEMBL2113413
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCCO)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTBKFFITGCENPJ-PFHKOEEOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
-1.71
ALogP
10
HBA
5
HBD
168.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.95
EC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 7.95 | 7.95 | 11.3 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.0 | 7.0 | 99.9 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 11.3 | nM | 7.95 | Affinity for the adenosine A2 receptor was evaluated in a competition assay in r... | 8201607 |
| Adenosine receptor A1 | Ki | = | 99.9 | nM | 7.0 | Affinity for adenosine A1 receptor assayed in a competition assay in rat brain u... | 8201607 |
| Adenosine A2 receptor | EC50 | = | 300.0 | nM | 6.52 | 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