Detailed information for compound 209091
Basic information
Technical information
- Name: Unnamed compound
- MW: 308.333 | Formula: C14H20N4O4
-
H donors: 4
H acceptors: 4
LogP: -1.19
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: OCC/N=C/1\C(=C(O)/C(=N/CCO)/C(=C1O)N1CC1)N1CC1
- InChi: 1S/C14H20N4O4/c19-7-1-15-9-11(17-3-4-17)14(22)10(16-2-8-20)12(13(9)21)18-5-6-18/h19-22H,1-8H2/b15-9+,16-10+
- InChiKey: WYYJRZJRUYMCQR-KAVGSWPWSA-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 |
|---|---|---|---|---|
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.2632 | 1 | 0.5 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.2632 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2632 | 1 | 0.5 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.2632 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.2632 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.2632 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2632 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2632 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2632 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.2632 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.2632 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2632 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.2632 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2632 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.2632 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.2632 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2632 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.2632 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2632 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2632 | 1 | 0.5 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.2632 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2632 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2632 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.2632 | 1 | 0.5 |
| Onchocerca volvulus | 0.2632 | 1 | 0.5 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2632 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.2632 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2632 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2632 | 1 | 1 |
| Onchocerca volvulus | 0.2632 | 1 | 0.5 | |
| Mycobacterium ulcerans | oxidoreductase | 0.2632 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.2632 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.2632 | 1 | 0.5 |
| Onchocerca volvulus | 0.2632 | 1 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2632 | 1 | 0.5 |
| Schistosoma mansoni | pol-related | 0.2632 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2632 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2632 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.2632 | 1 | 0.5 |
| Leishmania major | aldo-keto reductase-like protein | 0.2632 | 1 | 0.5 |
| Trypanosoma cruzi | aldo-keto reductase | 0.2632 | 1 | 0.5 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.2632 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2632 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.2632 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.2632 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2632 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2632 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.2632 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2632 | 1 | 0.5 |
| Onchocerca volvulus | 0.2632 | 1 | 0.5 | |
| Entamoeba histolytica | aldose reductase, putative | 0.2632 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.2632 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.2632 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.2632 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2632 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2632 | 1 | 0.5 |
| Onchocerca volvulus | 0.2632 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.2632 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2632 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.2632 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.2632 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2632 | 1 | 1 |
| Onchocerca volvulus | 0.2632 | 1 | 0.5 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2632 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2632 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.2632 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2632 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.2632 | 1 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.2632 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2632 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.2632 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2632 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.2632 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.2632 | 1 | 0.5 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.2632 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.2632 | 1 | 0.5 |
| Leishmania major | prostaglandin f synthase, putative | 0.2632 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2632 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.2632 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.2632 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2632 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| BDB (functional) | = 3.94 | log 1/D125 or the dose (mmol/kg) to give 125%T/C ratio (B16) in vivo | ChEMBL. | 8576915 |
| E12 (ADMET) | = 0.385 | E1/2 for the half-wave potential at pH=7.0 in V57 | ChEMBL. | 8576915 |
| IC50 (functional) | = 158 nM | In vitro cytotoxicity tested against human chronic leukemia K562 cells | ChEMBL. | 9022802 |
| IC50 (functional) | = 158 nM | In vitro cytotoxicity tested against human chronic leukemia K562 cells | ChEMBL. | 9022802 |
| LDL (functional) | = 3.39 | log 1/D125 for the dose (mmol/kg) to give 125%T/C ratio (L1210) in vivo | ChEMBL. | 8576915 |
| LID (functional) | = 0.42 | log 1/ID75 for the in vitro clonogenic L1210 assay with ID75 in micromol/L | ChEMBL. | 8576915 |
| Log K (ADMET) | = 0.7 | HPLC capacity factor (logK) | ChEMBL. | 8576915 |
| Log Kobs (ADMET) | = 2.8 | Observed rate of hydrolysis (logKobs) (pH=4.0) | ChEMBL. | 8576915 |
| logP (ADMET) | = 1.48 | Partition coefficient (logP) | ChEMBL. | 8576915 |
| pKred | = 9.5 | Electrochemically observed pKa (pKred) of aziridines | ChEMBL. | 8576915 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 9022802 |
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
No external resources registered for this compound
Bibliographic References
2 literature references were collected for this gene.
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