Compound Detail
CHEMBL2113436
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CC(C)(C)NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUXMPOBZULLNDF-QRIDJOKKSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
-1.06
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 5.87 | 5.87 | 1340.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.56 | 5.36 | 2726.0 | 2 |
| 2-oxoglutarate receptor 1 CHEMBL2325 | Ki | 5.16 | 5.16 | 6850.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 1340.0 | nM | 5.87 | Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on r... | 10212124 |
| Adenosine receptor A1 | Ki | = | 2726.0 | nM | 5.56 | Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat co... | 10212124 |
| 2-oxoglutarate receptor 1 | Ki | = | 6850.0 | nM | 5.16 | Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM ... | 11170630 |
| Adenosine receptor A1 | Ki | = | 6946.0 | nM | 5.16 | Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat co... | 10212124 |
| Adenosine receptor A3 | Ki | = | 8500.0 | nM | 5.07 | Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells sta... | 10212124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212124 | 10.1021/jm9804984 | Adenosine receptor A1 | 2 |
| 11170630 | 10.1021/jm000150k | 2-oxoglutarate receptor 1 | 1 |
| 10212124 | 10.1021/jm9804984 | Unchecked | 1 |
| 10212124 | 10.1021/jm9804984 | Adenosine receptor A2a | 1 |
| 10212124 | 10.1021/jm9804984 | Adenosine receptor A3 | 1 |
| 10212124 | 10.1021/jm9804984 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine