Compound Detail
CHEMBL2170798
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COC(=O)c1cnn(-c2nc(NC(C3CC3)C3CC3)c3ncn([C@H]4[C@H](O)[C@H](O)[C@@H]5C[C@@H]54)c3n2)c1
Basic Information
| ChEMBL ID | CHEMBL2170798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBDZYTKFWCAUDK-MFVLPEOLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
1.31
ALogP
11
HBA
3
HBD
140.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.31 | 6.31 | 490.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.14 | 6.14 | 730.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.39 | 5.39 | 4110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 490.0 | nM | 6.31 | Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... | 22921089 |
| Adenosine receptor A1 | Ki | = | 730.0 | nM | 6.14 | Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cell... | 22921089 |
| Adenosine receptor A2a | Ki | = | 4110.0 | nM | 5.39 | Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK2... | 22921089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22921089 | 10.1021/jm300965a | Adenosine receptor A1 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Enterovirus A71 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Vero 76 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Unchecked | 2 |
| 22921089 | 10.1021/jm300965a | Adenosine receptor A3 | 1 |
| 22921089 | 10.1021/jm300965a | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine