Compound Detail
CHEMBL225676
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL225676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBJBZFQGRZQKKH-LSCFUAHRSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
0.19
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
| Adenosine kinase CHEMBL2982 | IC50 | 4.63 | 4.63 | 23200.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 4.08 | 4.08 | 84000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 920.0 | nM | 6.04 | Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay | 17418578 |
| CCRF-CEM | IC50 | = | 4000.0 | nM | 5.4 | Antitumor activity against human CEM cells after 72 hrs by Calcein AM assay | 17418578 |
| K562 | IC50 | = | 7600.0 | nM | 5.12 | Antitumor activity against human K562 cells after 72 hrs by Calcein AM assay | 17418578 |
| NON-PROTEIN TARGET | IC50 | = | 15300.0 | nM | 4.82 | Antitumor activity against human MCF cells after 72 hrs by Calcein AM assay | 17418578 |
| Adenosine kinase | IC50 | = | 23227.37 | nM | 4.63 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 23200.0 | nM | 4.63 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| ADMET | IC50 | = | 84000.0 | nM | 4.08 | Cytotoxicity against mouse NIH 3T3 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 | Nicotiana tabacum | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | Triticum aestivum | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | Histidine kinase 3 | 1 |
| 17418578 | 10.1016/j.bmc.2007.03.038 | Histidine kinase 4 | 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