Compound Detail
CHEMBL1950647
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCN)cc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1950647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXUFTKZYJYGMGO-CMCWBKRRSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
-1.17
ALogP
12
HBA
7
HBD
215.6
PSA (Ų)
0.14
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 8.24 | 8.24 | 5.7 | 2 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.62 | 6.51 | 240.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 5.7 | nM | 8.24 | Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 2168... | 7932588 |
| Adenosine A2 receptor | Ki | = | 5.7 | nM | 8.24 | Binding affinity for adenosine A2 receptor using [3H]- NECA | 1738138 |
| Adenosine receptor A2a | Ki | = | 5.73 | nM | 8.24 | Displacement of [3H]NECA from A2A adenosine receptor expressed in rat striatal m... | 22104008 |
| Adenosine receptor A3 | Ki | = | 50.0 | nM | 7.3 | Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-... | 7932588 |
| Adenosine receptor A1 | Ki | = | 240.0 | nM | 6.62 | Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... | 1738138 |
| Adenosine receptor A1 | Ki | = | 400.0 | nM | 6.4 | Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat... | 7932588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24164628 | 10.1021/jm4011669 | Rattus norvegicus | 2 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A1 | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A2a | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A3 | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptors; A1 & A3 | 1 |
| 7932588 | 10.1021/jm00047a018 | Adenosine receptor A2a and A3 | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine receptor A1 | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine A2 receptor | 1 |
| 1738138 | 10.1021/jm00081a001 | Adenosine receptors; A1 & A2 | 1 |
| 22104008 | 10.1021/jm201461q | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine