Compound Detail
CHEMBL155951
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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCc4ccc(O)cc4)cc3O)[nH]c2n(CCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL155951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEJNOJIZQSPNFJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
2.52
ALogP
9
HBA
4
HBD
151.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094257 | Ki | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 4400.0 | nM | 5.36 | Inhibition of 5'-(N-ethylcarbamoyl)adenosine-elicited stimulation of adenylate c... | 3346878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3346878 | 10.1021/jm00398a020 | Adenosine receptor A1 | 1 |
| 3346878 | 10.1021/jm00398a020 | Adenosine A2 receptor | 1 |
| 3346878 | 10.1021/jm00398a020 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine