Compound Detail
CHEMBL3747670
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ncccn5)nn4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL3747670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICMWNXPTNGLMIP-SQZQCAMUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
-1.07
ALogP
13
HBA
4
HBD
181.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 6.48 | 6.48 | 334.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 3.48 | nM | 8.46 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... | 26236460 |
| Adenosine receptor A3 | Ki | = | 334.0 | nM | 6.48 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... | 26236460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26236460 | 10.1039/c4md00571f | Mus musculus | 3 |
| 26236460 | 10.1039/c4md00571f | Adenosine receptor A1 | 1 |
| 26236460 | 10.1039/c4md00571f | Adenosine receptor A2a | 1 |
| 26236460 | 10.1039/c4md00571f | Transmembrane domain-containing protein TMIGD3 | 1 |
| 26236460 | 10.1039/c4md00571f | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine