Compound Detail
CHEMBL141792
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NC(=O)CCNC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2N=CN1NCCc1ccc(CCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL141792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUJDPUMFDCOMOW-NMANUWITSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
-2.16
ALogP
12
HBA
7
HBD
205.6
PSA (Ų)
0.15
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.8
Ki 1 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.94 | 6.94 | 114.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 6.8 | 6.8 | 158.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 114.0 | nM | 6.94 | Affinity for human Adenosine A3 receptor expressed in CHO cell | 12238926 |
| Adenosine receptor A3 | EC50 | = | 158.0 | nM | 6.8 | 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