Compound Detail
CHEMBL3612944
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CCNc1nc(-n2cc(-c3ccc(Cl)s3)nn2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3612944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVZSOQBQZXXOME-ZSUDJIDQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
516.0
MW (Da)
1.25
ALogP
12
HBA
4
HBD
155.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Ki | 8.91 | 8.91 | 1.2 | 1 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 8.02 | 8.02 | 9.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1.2 | nM | 8.92 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide fr... | 26191370 |
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 1.22 | nM | 8.91 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... | 26236460 |
| Adenosine receptor A3 | Ki | = | 9.64 | nM | 8.02 | 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 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine