Compound Detail
CHEMBL37050
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CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(C)=O)CC4)cc3)nc2c1=O
Basic Information
| ChEMBL ID | CHEMBL37050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGOGDSPLTDDFNE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
0.95
ALogP
7
HBA
2
HBD
133.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 6.5 | nM | 8.19 | Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor | 11906291 |
| Adenosine receptor A1 | Ki | = | 30.0 | nM | 7.52 | Inhibition of [3H]CCPA binding to rat adenosine A1 receptor | 11906291 |
| Adenosine receptor A2a | Ki | = | 450.0 | nM | 6.35 | Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor | 11906291 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11906291 | 10.1021/jm011049y | Adenosine receptor A1 | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptor A2a | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptor A2b | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptors; A1 & A2b | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine A2 receptor | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptors; A2b & A3 | 1 |
Data from ChEMBL 36 via Core Engine