Compound Detail
CHEMBL5986561
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Basic Information
| ChEMBL ID | CHEMBL5986561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTSQOFJTMVEJNQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
3.74
ALogP
8
HBA
2
HBD
106.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Adenosine receptor A2a CHEMBL2115 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | IC50 | = | 12.0 | nM | 7.92 | FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... | - |
| Adenosine receptor A2a | IC50 | = | 19.0 | nM | 7.72 | Binding Affinities to Different Adenosine Receptors: The compounds at different ... | - |
| Adenosine receptor A1 | IC50 | = | 24.0 | nM | 7.62 | FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... | - |
| Adenosine receptor A2a | IC50 | = | 41.0 | nM | 7.39 | FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... | - |
Data from ChEMBL 36 via Core Engine