Compound Detail
CHEMBL2170792
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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H](CC3CC3)C3CC3)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL2170792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSRIGBPVOYCSJJ-RJUOPTFYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
389.9
MW (Da)
2.38
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.77
EC50 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.26 | 6.26 | 550.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.59 | 5.59 | 2550.0 | 1 |
| Enterovirus A71 CHEMBL612436 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 170.0 | nM | 6.77 | Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cell... | 22921089 |
| Adenosine receptor A3 | Ki | = | 550.0 | nM | 6.26 | Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... | 22921089 |
| Adenosine receptor A2a | Ki | = | 2550.0 | nM | 5.59 | Displacement of [3H]CGS21680 from human A2a adenosine receptor expressed in HEK2... | 22921089 |
| Enterovirus A71 | EC50 | = | 18000.0 | nM | 4.75 | Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... | 33031923 |
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