Compound Detail
CHEMBL226076
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OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4O)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL226076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POGKOKMWOKMYBP-IWCJZZDYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
-0.54
ALogP
11
HBA
6
HBD
166.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| G-361 CHEMBL614036 | IC50 | 4.77 | 4.77 | 16900.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.59 | 4.59 | 25800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 5200.0 | nM | 5.28 | Antitumor activity against human MCF cells after 72 hrs by Calcein AM assay | 17418578 |
| G-361 | IC50 | = | 16900.0 | nM | 4.77 | Antitumor activity against human G361 cells after 72 hrs by Calcein AM assay | 17418578 |
| K562 | IC50 | = | 25800.0 | nM | 4.59 | 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