Compound Detail
CHEMBL2012681
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCCF)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL2012681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHVVKJNVRSPGCB-MNGNJOOVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
341.8
MW (Da)
1.16
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.49 | 7.49 | 32.4 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.14 | 7.14 | 72.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 32.4 | nM | 7.49 | Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expres... | 21858244 |
| Adenosine receptor A1 | Ki | = | 72.7 | nM | 7.14 | Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed ... | 21858244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21858244 | 10.1021/ml200114q | Adenosine receptor A1 | 2 |
| 21858244 | 10.1021/ml200114q | Adenosine receptor A3 | 1 |
| 21858244 | 10.1021/ml200114q | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine