Compound Detail
CHEMBL225840
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COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL225840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKDDUEGSPYGUDM-NVQRDWNXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
0.07
ALogP
11
HBA
4
HBD
144.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL2982 | IC50 | 5.06 | 5.06 | 8700.0 | 2 |
| HL-60 CHEMBL383 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 8709.64 | nM | 5.06 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| HL-60 | IC50 | = | 39000.0 | nM | 4.41 | Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay | 17418578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9554-z | Adenosine kinase | 2 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | Amaranthus | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | Triticum aestivum | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | Nicotiana tabacum | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | HOS | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | K562 | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | NON-PROTEIN TARGET | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | CCRF-CEM | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | HL-60 | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | G-361 | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | B16 | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine