Compound Detail
CHEMBL226056
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COc1cccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
Basic Information
| ChEMBL ID | CHEMBL226056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJHYLQCPNOPCPE-XKLVTHTNSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
-0.24
ALogP
11
HBA
5
HBD
155.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.7 | 4.7 | 20200.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.55 | 4.55 | 27900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 150.0 | nM | 6.82 | Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay | 17418578 |
| CCRF-CEM | IC50 | = | 300.0 | nM | 6.52 | Antitumor activity against human CEM cells after 72 hrs by Calcein AM assay | 17418578 |
| NON-PROTEIN TARGET | IC50 | = | 20200.0 | nM | 4.7 | Antitumor activity against human MCF cells after 72 hrs by Calcein AM assay | 17418578 |
| K562 | IC50 | = | 27900.0 | nM | 4.55 | Antitumor activity against human K562 cells after 72 hrs by Calcein AM assay | 17418578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | 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