Detailed information for compound 254725
Basic information
Technical information
- TDR Targets ID: 254725
- Name: 1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfa nyl-6,7-dihydro-1,3,5-triazepin-2-one
- MW: 408.345 | Formula: C19H19Cl2N3OS
-
H donors: 0
H acceptors: 1
LogP: 4.55
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CSC1=NC(=O)N(CCN1Cc1ccc(cc1)Cl)Cc1ccc(cc1)Cl
- InChi: 1S/C19H19Cl2N3OS/c1-26-19-22-18(25)23(12-14-2-6-16(20)7-3-14)10-11-24(19)13-15-4-8-17(21)9-5-15/h2-9H,10-13H2,1H3
- InChiKey: GFKRYORWOWPWON-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1,5-bis[(4-chlorophenyl)methyl]-4-(methylthio)-6,7-dihydro-1,3,5-triazepin-2-one
- 1,5-bis(4-chlorobenzyl)-4-(methylthio)-6,7-dihydro-1,3,5-triazepin-2-one
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 |
|---|---|---|---|---|
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0329 | 1 | 0.5 |
| Onchocerca volvulus | 0.0329 | 1 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0329 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0329 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0329 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0329 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0329 | 1 | 0.5 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0329 | 1 | 0.5 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0329 | 1 | 0.5 |
| Leishmania major | aldo-keto reductase-like protein | 0.0329 | 1 | 0.5 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0329 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0329 | 1 | 1 |
| Onchocerca volvulus | 0.0329 | 1 | 0.5 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0329 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0329 | 1 | 0.5 |
| Mycobacterium ulcerans | oxidoreductase | 0.0329 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0329 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0329 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0329 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0329 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0329 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0329 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0329 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0329 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0329 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0329 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0329 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0329 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0329 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0329 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0329 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0329 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0329 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0329 | 1 | 1 |
| Onchocerca volvulus | 0.0329 | 1 | 0.5 | |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0329 | 1 | 0.5 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0329 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0329 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0329 | 1 | 0.5 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0329 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0329 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0329 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0329 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0329 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0329 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0329 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0329 | 1 | 0.5 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0329 | 1 | 0.5 |
| Toxoplasma gondii | aldose reductase, putative | 0.0329 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0329 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0329 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0329 | 1 | 0.5 |
| Leishmania major | prostaglandin f synthase, putative | 0.0329 | 1 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0329 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0329 | 1 | 1 |
| Onchocerca volvulus | 0.0329 | 1 | 0.5 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0329 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0329 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0329 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0329 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0329 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0329 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0329 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0329 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0329 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0329 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0329 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0329 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0329 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0329 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0329 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0329 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0329 | 1 | 0.5 |
| Onchocerca volvulus | 0.0329 | 1 | 0.5 | |
| Echinococcus granulosus | hypothetical protein | 0.0329 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0329 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0329 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0329 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0329 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0329 | 1 | 0.5 |
| Onchocerca volvulus | 0.0329 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ILS (functional) | = 4.2 % | Evaluation of ILS percentage of mice upon oral administration of the compound on days 1-4 and 6-8 at a concentration of 40 mg/kg | ChEMBL. | 8544183 |
| ILS (functional) | = 4.2 % | Evaluation of ILS percentage of mice upon oral administration of the compound on days 1-4 and 6-8 at a concentration of 40 mg/kg | ChEMBL. | 8544183 |
| Relative uptake (functional) | = 1.28 | In vitro relative vinblastin uptake into P388/s (murine leukaemia) cells following 10 uM treatment. | ChEMBL. | 8544183 |
| Relative uptake (functional) | = 6.87 | In vitro relative vinblastin uptake into P388/ADR (murine leukaemia/multidrug resistant) cells following 10 uM treatment. | ChEMBL. | 8544183 |
| Survival days (functional) | = 10 | Evaluation of Survival of mice upon oral administration of the compound on days 1-4 and 6-8 at a concentration of 40 mg/kg | ChEMBL. | 8544183 |
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: CHEMBL345323
- PubChem: 10740196
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.