Compound Detail
CHEMBL3746487
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(N=[N+]=[N-])nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL3746487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITEAZQCBBBPLEJ-DDDALXFXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
469.9
MW (Da)
2.06
ALogP
9
HBA
4
HBD
173.9
PSA (Ų)
0.24
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Ki | 8.97 | 8.97 | 1.1 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.56 | 5.56 | 2770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 1.08 | nM | 8.97 | Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f... | 26236460 |
| Adenosine receptor A2a | Ki | = | 2770.0 | nM | 5.56 | Displacement of [3H]2-[p(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamido... | 26236460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine