Compound Detail
CHEMBL5800386
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Nc1nc(-c2ccc(F)cc2)c(-c2ccc(=O)n(CCO)c2)c2nc(Cc3c(F)cccc3F)nn12
Basic Information
| ChEMBL ID | CHEMBL5800386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPHUHAKFOBHHJK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
3.20
ALogP
8
HBA
2
HBD
111.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Adenosine receptor A2a CHEMBL2115 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | IC50 | = | 0.2 | nM | 9.7 | Binding Affinities to Different Adenosine Receptors: The compounds at different ... | - |
| Adenosine receptor A2a | IC50 | = | 0.6 | nM | 9.22 | FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... | - |
| Adenosine receptor A2b | IC50 | = | 14.0 | nM | 7.85 | FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... | - |
| Adenosine receptor A1 | IC50 | = | 17.0 | nM | 7.77 | FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... | - |
Data from ChEMBL 36 via Core Engine