Compound Detail
CHEMBL2070885
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
Cl.Cn1cc2c(nc(NC(=O)NC3CCN(CC4CCCCC4)CC3)n3nc(-c4ccco4)nc23)n1
Basic Information
| ChEMBL ID | CHEMBL2070885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WALOLHHHMAIRRS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2078778 |
| Active Moiety | CHEMBL2078778 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
3.44
ALogP
9
HBA
2
HBD
118.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.01
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.01 | 8.01 | 9.7 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.47 | 5.47 | 3408.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 9.7 | nM | 8.01 | Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in C... | 22568637 |
| Adenosine receptor A3 | IC50 | = | 30.0 | nM | 7.52 | Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... | 22568637 |
| Adenosine receptor A1 | Ki | = | 3408.0 | nM | 5.47 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 22568637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22568637 | 10.1021/jm300323t | Adenosine receptor A3 | 2 |
| 22568637 | 10.1021/jm300323t | Adenosine receptor A1 | 1 |
| 22568637 | 10.1021/jm300323t | Adenosine receptor A2a | 1 |
| 22568637 | 10.1021/jm300323t | Adenosine receptor A2b | 1 |
| 22568637 | 10.1021/jm300323t | Adenosine receptors; A1 & A3 | 1 |
| 22568637 | 10.1021/jm300323t | Unchecked | 1 |
| 22568637 | 10.1021/jm300323t | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine