Compound Detail
CHEMBL3612943
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ccc(Cl)s5)nn4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL3612943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGWMCSVUOOBINU-YLPMWNLDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
502.0
MW (Da)
0.86
ALogP
12
HBA
4
HBD
155.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Ki | 9.14 | 9.14 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 0.73 | nM | 9.14 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 26191370 |
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 0.73 | nM | 9.14 | 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 |
| 26191370 | 10.1021/acsmedchemlett.5b00150 | Adenosine receptor A3 | 1 |
| 26191370 | 10.1021/acsmedchemlett.5b00150 | Adenosine receptor A2a | 1 |
| 26191370 | 10.1021/acsmedchemlett.5b00150 | Adenosine receptor A1 | 1 |
| 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 | Unchecked | 1 |
| 26236460 | 10.1039/c4md00571f | Translocator protein | 1 |
Data from ChEMBL 36 via Core Engine