Detailed information for compound 309569
Basic information
Technical information
- Name: Unnamed compound
- MW: 418.444 | Formula: C20H26N4O6
-
H donors: 3
H acceptors: 3
LogP: -1.3
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COC12[C@@H]3N[C@@H]3CN1C1=C([C@@H]2COC(=O)N)C(=O)C(=NCC2CCCO2)C(=C1O)C
- InChi: 1S/C20H26N4O6/c1-9-14(22-6-10-4-3-5-29-10)17(26)13-11(8-30-19(21)27)20(28-2)18-12(23-18)7-24(20)15(13)16(9)25/h10-12,18,23,25H,3-8H2,1-2H3,(H2,21,27)/b22-14+/t10?,11-,12+,18+,20?/m0/s1
- InChiKey: GJILYUYIEIXIGH-HFCCJRBESA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0088 | 0.6358 | 0.6358 |
| Schistosoma mansoni | glutamate receptor NMDA | 0.0117 | 0.993 | 0.5 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0088 | 0.6358 | 0.6358 |
| Echinococcus multilocularis | glutamate receptor NMDA | 0.008 | 0.5344 | 0.5344 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 3 | 0.0037 | 0.007 | 0.007 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0117 | 1 | 1 |
| Echinococcus granulosus | glutamate receptor NMDA | 0.008 | 0.5344 | 0.5344 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Change (functional) | = -76 % | Effect of compound on total white blood cell count in BDG1 male mice, after intraperitoneal administration at a dose of 45 mg/kg on day 3 | ChEMBL. | 7328599 |
| Change (functional) | = -72 % | Effect of compound on total white blood cell count in BDG1 male mice, after intraperitoneal administration at a dose of 45 mg/kg on day 5 | ChEMBL. | 7328599 |
| Change (functional) | = -62 % | Effect of compound on total white blood cell count in BDG1 male mice, after intraperitoneal administration at a dose of 33.8 mg/kg on day 5 | ChEMBL. | 7328599 |
| Change (functional) | = -58 % | Effect of compound on total white blood cell count in BDG1 male mice, after intraperitoneal administration at a dose of 33.8 mg/kg on day 3 | ChEMBL. | 7328599 |
| Change (functional) | = -54 % | Effect of compound on total white blood cell count in BDG1 male mice, after intraperitoneal administration at a dose of 25.3 mg/kg on day 5 | ChEMBL. | 7328599 |
| Change (functional) | = -54 % | Degree of leukopenia produced by compound is assessed form Percent change in white cells on days 5 | ChEMBL. | 7328599 |
| Change (functional) | = -44 % | Effect of compound on total white blood cell count in BDG1 male mice, after intraperitoneal administration at a dose of 25.3 mg/kg on day 3 | ChEMBL. | 7328599 |
| Change (functional) | = -25 % | Effect of compound on total white blood cell count in BDG1 male mice, after intraperitoneal administration at a dose of 45 mg/kg on day 7 | ChEMBL. | 7328599 |
| Change (functional) | = -19 % | Effect of compound on total white blood cell count in BDG1 male mice, after intraperitoneal administration at a dose of 25.3 mg/kg on day 7 | ChEMBL. | 7328599 |
| Change (functional) | = -13 % | Effect of compound on total white blood cell count in BDG1 male mice, after intraperitoneal administration at a dose of 33.8 mg/kg on day 7 | ChEMBL. | 7328599 |
| E1/2 (functional) | = -0.41 | Half-wave potential produced by the compound at their optimal dose | ChEMBL. | 7328599 |
| MED (functional) | = 0.4 mg kg-1 | Minimum effective dose of the compound that show activity against P-388 murine leukemia cells in CDF1 female mice, after intraperitoneal administration (optimal dose is 25.6 mg/kg) | ChEMBL. | 7328599 |
| Survivors (functional) | = 1 | Number of cured survivors, 45 days after administration of compound at a dose of 12 mg/kg/day in mice | ChEMBL. | 7328599 |
| Survivors (functional) | = 1 | Number of tumored survivors, 45 days after administration of compound at a dose of 12 mg/kg/day in mice | ChEMBL. | 7328599 |
| Survivors (functional) | = 3 | Number of tumored survivors, 45 days after administration of compound at a dose of 24 mg/kg/day in mice | ChEMBL. | 7328599 |
| Survivors (functional) | = 4 | Number of cured survivors, 45 days after administration of compound at a dose of 24 mg/kg/day in mice | ChEMBL. | 7328599 |
| T/C (functional) | = 146 % | Activity of compound dose of 1.5 mg/kg/day against Murine B-16 Melanocarcinoma in mice | ChEMBL. | 7328599 |
| T/C (functional) | = 173 % | Activity of compound dose of 3 mg/kg/day against Murine B-16 Melanocarcinoma in mice | ChEMBL. | 7328599 |
| T/C (functional) | = 179 % | Activity of compound dose of 6 mg/kg/day against Murine B-16 Melanocarcinoma in mice | ChEMBL. | 7328599 |
| T/C (functional) | = 240 % | Activity of compound dose of 12 mg/kg/day against Murine B-16 Melanocarcinoma in mice | ChEMBL. | 7328599 |
| T/C (functional) | = 289 % | Antitumor activity against P-388 murine leukemia cells in CDF1 female mice after intraperitoneal administration at the specified optimal dose of 25.6 mg/kg | ChEMBL. | 7328599 |
| T/C (functional) | = 326 % | Activity of compound dose of 24 mg/kg/day against Murine B-16 Melanocarcinoma in mice | ChEMBL. | 7328599 |
| TR (functional) | = 64 | Therapeutic ratio is expressed as ratio of optimal dose and minimum effective dose | ChEMBL. | 7328599 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: 394267
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.