Compound Detail
CHEMBL2012675
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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCCCC3)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL2012675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWCAXXBWEDQGJG-HNTFPEDGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
363.9
MW (Da)
2.14
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.57 | 5.57 | 2720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1 | 21858244 |
| Adenosine receptor A1 | Ki | = | 140.0 | nM | 6.85 | Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed ... | 21858244 |
| Adenosine receptor A3 | Ki | = | 500.0 | nM | 6.3 | Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expres... | 21858244 |
| Adenosine receptor A2a | Ki | = | 2720.0 | nM | 5.57 | Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expres... | 21858244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21858244 | 10.1021/ml200114q | Adenosine receptor A1 | 3 |
| 21858244 | 10.1021/ml200114q | Adenosine receptor A3 | 1 |
| 21858244 | 10.1021/ml200114q | Adenosine receptor A2a | 1 |
| 21858244 | 10.1021/ml200114q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine