Compound Detail
CHEMBL3407777
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cnn(C)c4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL3407777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKXSQHYANQAEJR-NQWXTVAOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
-0.97
ALogP
10
HBA
4
HBD
143.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.63 | 8.63 | 2.3 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 6.9 | 6.9 | 126.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.34 | nM | 8.63 | Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor exp... | 25422861 |
| Adenosine receptor A3 | Ki | = | 126.0 | nM | 6.9 | Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HE... | 25422861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25422861 | 10.1021/jm501021n | Mus musculus | 3 |
| 25422861 | 10.1021/jm501021n | Adenosine receptor A1 | 2 |
| 25422861 | 10.1021/jm501021n | Adenosine receptor A2a | 2 |
| 25422861 | 10.1021/jm501021n | Adenosine receptor A3 | 2 |
| 25422861 | 10.1021/jm501021n | Unchecked | 2 |
| 25422861 | 10.1021/jm501021n | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine