Compound Detail
CHEMBL2113435
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCC(F)(F)F)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2113435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWRNEBVVBXKNKT-FLNNQWSLSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
376.3
MW (Da)
-0.90
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.39
EC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL302 | Ki | 6.39 | 6.39 | 405.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.14 | 6.14 | 719.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.93 | 5.78 | 1186.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 405.0 | nM | 6.39 | Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on r... | 10212124 |
| Adenosine receptor A3 | Ki | = | 719.0 | nM | 6.14 | Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells sta... | 10212124 |
| Adenosine receptor A1 | Ki | = | 1186.0 | nM | 5.93 | Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat co... | 10212124 |
| Adenosine receptor A1 | Ki | = | 2349.0 | nM | 5.63 | Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat co... | 10212124 |
| Adenosine receptor A2b | EC50 | = | 30000.0 | nM | 4.52 | Effective concentration for cAMP production in CHO-KI cells stably transfected w... | 10212124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212124 | 10.1021/jm9804984 | Adenosine receptor A1 | 2 |
| 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