Compound Detail
CHEMBL3093327
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Cn1c(=O)c2[nH]c([C@]34C[C@@H]5C[C@H](C[C@H]3C5)C4)nc2n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL3093327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNILKZBFDIKTIT-IOOBAMJDSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
1.04
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 9.91 | 9.91 | 0.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.73 | 6.73 | 187.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.26 | 6.26 | 552.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.01 | 6.01 | 980.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 0.124 | nM | 9.91 | Binding affinity to rat adenosine A1 receptor | 24139167 |
| Adenosine receptor A1 | Ki | = | 0.7 | nM | 9.15 | Binding affinity to human adenosine A1 receptor | 24139167 |
| Adenosine receptor A2b | Ki | = | 187.0 | nM | 6.73 | Binding affinity to human adenosine A2B receptor | 24139167 |
| Adenosine receptor A2a | Ki | = | 552.0 | nM | 6.26 | Binding affinity to rat adenosine A2A receptor | 24139167 |
| Adenosine receptor A2a | Ki | = | 980.0 | nM | 6.01 | Binding affinity to human adenosine A2A receptor | 24139167 |
| Adenosine receptor A3 | Ki | = | 2300.0 | nM | 5.64 | Binding affinity to human adenosine A3 receptor | 24139167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A2a | 2 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A1 | 2 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A3 | 1 |
| 24139167 | 10.1016/j.bmc.2013.09.044 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine