Compound Detail
CHEMBL6040445
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CN1CCC[C@@H]1Cc1nc2c(-c3ccc4ncn(C)c4c3)c(-c3ccc(F)cc3)nc(N)n2n1
Basic Information
| ChEMBL ID | CHEMBL6040445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OONYUIKMLKLQPP-GOSISDBHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
3.70
ALogP
8
HBA
1
HBD
90.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Adenosine receptor A2a CHEMBL2115 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 7.47 | 7.47 | 34.1 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 5.79 | 5.79 | 1631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | IC50 | = | 1.0 | nM | 9.0 | Binding Affinities to Different Adenosine Receptors: The compounds at different ... | - |
| Adenosine receptor A2a | IC50 | = | 5.7 | nM | 8.24 | FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... | - |
| Adenosine receptor A1 | IC50 | = | 34.1 | nM | 7.47 | FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... | - |
| Adenosine receptor A2b | IC50 | = | 1631.0 | nM | 5.79 | FLIPR and cAMP Inhibition Assay: hADORA1/CHO (hA1 expressing) cells (Genscript) ... | - |
Data from ChEMBL 36 via Core Engine