Compound Detail
CHEMBL138746
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CCCCn1c(=O)c2c(ncn2[C@@H]2O[C@H](C(=O)NC)[C@@H](O)[C@H]2O)n(CCCC)c1=O
Basic Information
| ChEMBL ID | CHEMBL138746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOUQIXNUUYCGAU-MOROJQBDSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
-0.67
ALogP
10
HBA
3
HBD
140.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.64
EC50 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.64 | 6.365 | 229.0 | 2 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 6.64 | 6.64 | 229.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 6.08 | 6.08 | 828.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.43 | 4.43 | 37300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 229.0 | nM | 6.64 | Displacement of [125I]I-AB-MECA from human rat adenosine A3 receptor expressed i... | 22468757 |
| Adenosine receptor A3 | Ki | = | 229.0 | nM | 6.64 | Displacement of [1251]AB-MEC from human A3 receptor assessed as inhibition const... | 34019396 |
| Adenosine receptor A3 | Ki | = | 816.0 | nM | 6.09 | Affinity for human Adenosine A3 receptor expressed in CHO cell | 12238926 |
| Adenosine receptor A3 | EC50 | = | 828.0 | nM | 6.08 | Effect on forskolin-stimulated cyclic AMP production in intact chinese hamster o... | 12238926 |
| Adenosine receptor A1 | Ki | = | 37300.0 | nM | 4.43 | Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells a... | 22468757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238926 | 10.1021/jm020211+ | Adenosine receptor A3 | 3 |
| 34019396 | 10.1021/acs.jmedchem.1c00261 | Unchecked | 2 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A1 | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A3 | 1 |
| 22468757 | 10.1021/jm300087j | Unchecked | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A2a | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A2a and A3 | 1 |
| 34019396 | 10.1021/acs.jmedchem.1c00261 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine