Compound Detail
CHEMBL2170790
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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H](C3CCC3)C3CC3)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL2170790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZOIXKQLNKXZRP-ONSZXBOBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.9
MW (Da)
2.38
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.55 | 5.55 | 2790.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.19 | 5.19 | 6450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 120.0 | nM | 6.92 | Displacement of [3H]R-PIA from human A1 adenosine receptor expressed in CHO cell... | 22921089 |
| Adenosine receptor A3 | Ki | = | 2790.0 | nM | 5.55 | Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... | 22921089 |
| Adenosine receptor A2a | Ki | = | 6450.0 | nM | 5.19 | 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 |
| 22921089 | 10.1021/jm300965a | Unchecked | 1 |
| 22921089 | 10.1021/jm300965a | Adenosine receptors; A1 & A3 | 1 |
| 22921089 | 10.1021/jm300965a | Adenosine receptor A3 | 1 |
| 22921089 | 10.1021/jm300965a | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine