Compound Detail
CHEMBL222784
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Nc1nc(N2CCN3C[C@@H](COc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
Basic Information
| ChEMBL ID | CHEMBL222784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHVFGJJNDRNHLI-HOTGVXAUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
1.74
ALogP
11
HBA
1
HBD
123.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.3 | nM | 9.52 | Displacement of [3H]ZM241385 from adenosine A2A receptor in rat brain membrane | 15566292 |
| Adenosine receptor A1 | Ki | = | 1400.0 | nM | 5.85 | Displacement of [3h]DPCPX from adenosine A receptor in rat cerebral cortex membr... | 15566292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566292 | 10.1021/jm0494321 | Adenosine receptor A2a | 1 |
| 15566292 | 10.1021/jm0494321 | Adenosine receptor A1 | 1 |
| 15566292 | 10.1021/jm0494321 | Adenosine receptors; A1 & A2a | 1 |
Data from ChEMBL 36 via Core Engine