Compound Detail
CHEMBL1256785
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1256785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDYQSGOBWFISCE-QCUYGVNKSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
0.11
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.2
Ki 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.49 | 6.49 | 322.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 6.38 | 6.38 | 415.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.2 | 5.075 | 6309.6 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 10.0 | nM | 8.0 | Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovar... | 8126704 |
| Adenosine receptor A1 | Ki | = | 322.0 | nM | 6.49 | Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-... | 8126704 |
| Adenosine A2 receptor | Ki | = | 415.0 | nM | 6.38 | Binding affinity for A2-adenosine receptor by the displacement of specific [3H]-... | 8126704 |
| Plasmodium falciparum | IC50 | = | 6309.57 | nM | 5.2 | Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... | 19734910 |
| Plasmodium falciparum | IC50 | = | 7943.28 | nM | 5.1 | Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... | 19734910 |
| Plasmodium falciparum | IC50 | = | 10000.0 | nM | 5.0 | Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... | 19734910 |
| Plasmodium falciparum | IC50 | = | 10000.0 | nM | 5.0 | Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... | 19734910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19734910 | 10.1038/nchembio.215 | Plasmodium falciparum | 4 |
| 8126704 | 10.1021/jm00031a014 | Adenosine receptor A1 | 1 |
| 8126704 | 10.1021/jm00031a014 | Adenosine A2 receptor | 1 |
| 8126704 | 10.1021/jm00031a014 | Adenosine receptor A3 | 1 |
| 8126704 | 10.1021/jm00031a014 | Adenosine receptors; A1 & A3 | 1 |
| 8126704 | 10.1021/jm00031a014 | Unchecked | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine