Compound Detail
CHEMBL98512
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Basic Information
| ChEMBL ID | CHEMBL98512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LREUJMKERSIZBI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
375.8
MW (Da)
4.80
ALogP
6
HBA
1
HBD
68.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.37 | 7.37 | 42.5 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | 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 A3 | Ki | = | 42.5 | nM | 7.37 | Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells... | 9667972 |
| Adenosine receptor A2a | Ki | = | 200.0 | nM | 6.7 | Binding affinity was determined in radioligand binding assay at rat striatal Ade... | 9667972 |
| Adenosine receptor A1 | Ki | = | 1200.0 | nM | 5.92 | Binding affinity was determined in radioligand binding assay at rat brain adenos... | 9667972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667972 | 10.1021/jm980094b | Unchecked | 2 |
| 9667972 | 10.1021/jm980094b | Adenosine receptor A1 | 1 |
| 9667972 | 10.1021/jm980094b | Adenosine receptor A2a | 1 |
| 9667972 | 10.1021/jm980094b | Adenosine receptor A3 | 1 |
| 9667972 | 10.1021/jm980094b | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine