Compound Detail
CHEMBL75141
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C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(OC(C)=O)/C=C\C(C)(O)CC(C)C/C=C/C3C1O
Basic Information
| ChEMBL ID | CHEMBL75141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAEWXXDGBKTIMN-WISUYLHISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
3.74
ALogP
5
HBA
3
HBD
95.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 23000.0 | nM | 4.64 | Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I... | 8691424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691424 | 10.1021/jm950923i | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine