Compound Detail
CHEMBL97961
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Basic Information
| ChEMBL ID | CHEMBL97961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVMIIIKPFMQIGZ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
356.8
MW (Da)
2.48
ALogP
7
HBA
2
HBD
111.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.12
IC50 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 8.12 | 8.12 | 7.6 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 7.05 | 7.05 | 89.8 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.06 | 6.06 | 874.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 7.58 | nM | 8.12 | Binding affinity was determined in radioligand binding assay at rat striatal Ade... | 9667972 |
| Adenosine receptor A1 | Ki | = | 89.8 | nM | 7.05 | Binding affinity was determined in radioligand binding assay at rat brain adenos... | 9667972 |
| Adenosine receptor A3 | Ki | = | 874.0 | nM | 6.06 | Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells... | 9667972 |
| Adenosine receptor A2b | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of 50 uM 5`-(N-ethylcarboxamido)adenosine induced cAMP production in ... | 9667972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667972 | 10.1021/jm980094b | Adenosine receptor A2b | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine