Compound Detail
CHEMBL369744
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CNCC(=O)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL369744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMPIAYILYIQDTG-AEVYOOLXSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
568.4
MW (Da)
-0.42
ALogP
11
HBA
6
HBD
172.5
PSA (Ų)
0.15
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.8
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1.5 | nM | 8.82 | Affinity for human Adenosine A3 receptor expressed in CHO cell | 12238926 |
| Adenosine receptor A3 | EC50 | = | 1.6 | nM | 8.8 | Effect on forskolin-stimulated cyclic AMP production in intact chinese hamster o... | 12238926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238926 | 10.1021/jm020211+ | Adenosine receptor A3 | 3 |
Data from ChEMBL 36 via Core Engine