Compound Detail
CHEMBL3121728
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Cn1c(=O)c2[nH]c(-c3ccc(OCCCN4CCN(Cc5ccccc5Cl)CC4)cc3)nc2n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL3121728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACDUFNNGCHAONI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
523.0
MW (Da)
2.87
ALogP
8
HBA
1
HBD
88.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 9.77 | 9.77 | 0.2 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 8.73 | 8.73 | 1.9 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.16 | 8.16 | 6.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 0.12 | nM | 9.92 | Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expresse... | 24556147 |
| Adenosine receptor A2b | Ki | = | 0.17 | nM | 9.77 | Binding affinity to human recombinant adenosine A2B receptor expressed in CHO ce... | 24556147 |
| Adenosine receptor A1 | Ki | = | 1.85 | nM | 8.73 | Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed... | 24556147 |
| Adenosine receptor A3 | Ki | = | 6.89 | nM | 8.16 | Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor express... | 24556147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Cavia porcellus | 3 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Unchecked | 3 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Adenosine receptor A3 | 1 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Adenosine receptor A1 | 1 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Adenosine receptor A2b | 1 |
| 24556147 | 10.1016/j.ejmech.2014.01.045 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine