Compound Detail
CHEMBL158077
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Basic Information
| ChEMBL ID | CHEMBL158077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMGFLGAECJIANY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
401.4
MW (Da)
0.94
ALogP
8
HBA
3
HBD
145.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 6.5 | nM | 8.19 | Binding affinity to human A1 adenosine receptor assessed as inhibition constant | 34019396 |
| Adenosine A2 receptor | Ki | = | 1200.0 | nM | 5.92 | Inhibition of 5'-(N-ethylcarbamoyl)adenosine-elicited stimulation of adenylate c... | 3346878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3346878 | 10.1021/jm00398a020 | Adenosine A2 receptor | 2 |
| 3346878 | 10.1021/jm00398a020 | Adenosine receptor A1 | 1 |
| 3346878 | 10.1021/jm00398a020 | No relevant target | 1 |
| 3346878 | 10.1021/jm00398a020 | Adenosine receptors; A1 & A2 | 1 |
| 34019396 | 10.1021/acs.jmedchem.1c00261 | Adenosine receptor A1 | 1 |
| 34019396 | 10.1021/acs.jmedchem.1c00261 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine