Compound Detail
CHEMBL225839
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OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL225839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTGJDPGPAIIYQO-LSCFUAHRSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
426.3
MW (Da)
1.36
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
| Adenosine kinase CHEMBL2982 | IC50 | 4.84 | 4.84 | 14288.9 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.05 | 4.05 | 88800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 2000.0 | nM | 5.7 | Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay | 17418578 |
| CCRF-CEM | IC50 | = | 3800.0 | nM | 5.42 | Antitumor activity against human CEM cells after 72 hrs by Calcein AM assay | 17418578 |
| K562 | IC50 | = | 10800.0 | nM | 4.97 | Antitumor activity against human K562 cells after 72 hrs by Calcein AM assay | 17418578 |
| Adenosine kinase | IC50 | = | 14288.94 | nM | 4.84 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| Adenosine kinase | IC50 | = | 14300.0 | nM | 4.84 | Inhibition of Toxoplasma gondii adenosine kinase | - |
| NON-PROTEIN TARGET | IC50 | = | 88800.0 | nM | 4.05 | Antitumor activity against human MCF 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