Detailed information for compound 1551198
Basic information
Technical information
- TDR Targets ID: 1551198
- Name: 3-(2,6-dichlorophenyl)-N-[imino(morpholino)me thyl]-5-methylisoxazole-4-carboxamide
- MW: 383.229 | Formula: C16H16Cl2N4O3
-
H donors: 1
H acceptors: 2
LogP: 2.81
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: NC(=NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl)N1CCOCC1
- InChi: 1S/C16H16Cl2N4O3/c1-9-12(15(23)20-16(19)22-5-7-24-8-6-22)14(21-25-9)13-10(17)3-2-4-11(13)18/h2-4H,5-8H2,1H3,(H2,19,20,23)
- InChiKey: PPJOPWAYKDPUGE-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- MLS000851319
- SMR000457662
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0162 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0162 | 1 | 0.5 |
| Mycobacterium ulcerans | oxidoreductase | 0.0162 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0162 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0162 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0162 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0162 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0162 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0162 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0162 | 1 | 0.5 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0162 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0162 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0162 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0162 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0162 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0162 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0162 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0162 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0162 | 1 | 0.5 |
| Echinococcus granulosus | hypothetical protein | 0.0162 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0162 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0162 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0162 | 1 | 1 |
| Onchocerca volvulus | 0.0162 | 1 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0162 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0162 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0162 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0162 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0162 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0162 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0162 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0162 | 1 | 0.5 |
| Onchocerca volvulus | 0.0162 | 1 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0162 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0162 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0162 | 1 | 0.5 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0162 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0162 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0162 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0162 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0162 | 1 | 0.5 |
| Leishmania major | prostaglandin f synthase, putative | 0.0162 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0162 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0162 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0162 | 1 | 1 |
| Onchocerca volvulus | 0.0162 | 1 | 0.5 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0162 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.0162 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0162 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0162 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0162 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0162 | 1 | 0.5 |
| Onchocerca volvulus | 0.0162 | 1 | 0.5 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0162 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0162 | 1 | 0.5 |
| Toxoplasma gondii | aldose reductase, putative | 0.0162 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0162 | 1 | 0.5 |
| Schistosoma mansoni | pol-related | 0.0162 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0162 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0162 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0162 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0162 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0162 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0162 | 1 | 1 |
| Onchocerca volvulus | 0.0162 | 1 | 0.5 | |
| Loa Loa (eye worm) | oxidoreductase | 0.0162 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0162 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0162 | 1 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.0162 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0162 | 1 | 0.5 |
| Onchocerca volvulus | 0.0162 | 1 | 0.5 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0162 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0162 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0162 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0162 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0162 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0162 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0162 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0162 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0162 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0162 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.3115 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 2.8184 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.3753 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1903428
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.