Compound Detail
CHEMBL225895
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OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(F)cc4F)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL225895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMMKPOCQTLPIRC-LSCFUAHRSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
0.33
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| Adenosine kinase CHEMBL2982 | IC50 | 5.09 | 5.09 | 8200.0 | 2 |
| K562 CHEMBL385 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 3400.0 | nM | 5.47 | Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay | 17418578 |
| CCRF-CEM | IC50 | = | 7100.0 | nM | 5.15 | Antitumor activity against human CEM cells after 72 hrs by Calcein AM assay | 17418578 |
| Adenosine kinase | IC50 | = | 8203.52 | nM | 5.09 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| K562 | IC50 | = | 9600.0 | nM | 5.02 | Antitumor activity against human K562 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