Compound Detail
CHEMBL2012678
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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL2012678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLLOSSUFUKWKEK-OZJSYBHDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
375.9
MW (Da)
1.99
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 9.47 | 9.47 | 0.3 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.08 | 7.08 | 82.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.5 | 6.5 | 315.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.61 | 5.61 | 2450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.34 | nM | 9.47 | Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1 | 21858244 |
| Adenosine receptor A1 | Ki | = | 82.6 | nM | 7.08 | Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed ... | 21858244 |
| Adenosine receptor A3 | Ki | = | 315.0 | nM | 6.5 | Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expres... | 21858244 |
| Adenosine receptor A2a | Ki | = | 2450.0 | nM | 5.61 | 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 | Unchecked | 2 |
| 21858244 | 10.1021/ml200114q | Adenosine receptor A3 | 1 |
| 21858244 | 10.1021/ml200114q | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine