Detailed information for compound 1657491
Basic information
Technical information
- TDR Targets ID: 1657491
- Name: (6E)-2,6-bis(thiophen-3-ylmethylidene)cyclohe xan-1-one
- MW: 286.412 | Formula: C16H14OS2
-
H donors: 0
H acceptors: 1
LogP: 4.42
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1/C(=C/c2cscc2)/CCC/C/1=C\c1cscc1
- InChi: 1S/C16H14OS2/c17-16-14(8-12-4-6-18-10-12)2-1-3-15(16)9-13-5-7-19-11-13/h4-11H,1-3H2/b14-8+,15-9+
- InChiKey: BVEGPXVJSTZUMV-VOMDNODZSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (2E,6E)-2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one
- 2,6-bis(thiophen-3-ylmethylidene)cyclohexan-1-one
- (6E)-2,6-bis(3-thienylmethylene)cyclohexan-1-one
- (2E,6E)-2,6-bis(3-thienylmethylene)cyclohexan-1-one
- 2,6-bis(3-thienylmethylene)cyclohexan-1-one
- (6E)-2,6-bis(3-thienylmethylene)-1-cyclohexanone
- (2E,6E)-2,6-bis(3-thienylmethylene)-1-cyclohexanone
- 2,6-bis(3-thienylmethylene)-1-cyclohexanone
- A1737/0073821
- AG-205/12009037
- ZINC00067771
- ZINC04482200
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 granulosus | aldo keto reductase family 1 member B4 | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0275 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0275 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0275 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0275 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0275 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0275 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0275 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0275 | 1 | 1 |
| Echinococcus granulosus | aldehyde reductase | 0.0195 | 0.6479 | 0.5922 |
| Echinococcus multilocularis | aldo keto reductase | 0.0275 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0275 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0275 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0275 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0275 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0275 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0275 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.0195 | 0.6479 | 0.5922 |
| Loa Loa (eye worm) | oxidoreductase | 0.0275 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0195 | 0.6479 | 0.5922 |
| Onchocerca volvulus | 0.0275 | 1 | 1 | |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0275 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0275 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.008 | 0.1366 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0275 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0275 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0275 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0275 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.0275 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0275 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0275 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0275 | 1 | 1 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.008 | 0.1366 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0275 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0275 | 1 | 1 |
| Onchocerca volvulus | 0.0275 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0275 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0275 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0275 | 1 | 1 |
| Onchocerca volvulus | 0.0275 | 1 | 1 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0275 | 1 | 1 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.008 | 0.1366 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0275 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0275 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0275 | 1 | 1 |
| Onchocerca volvulus | 0.0275 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase | 0.0275 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0275 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0275 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0275 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0275 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0275 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.0275 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0275 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0275 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0275 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0275 | 1 | 1 |
| Onchocerca volvulus | 0.0275 | 1 | 1 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0275 | 1 | 1 |
| Brugia malayi | NADH-dependent xylose reductase | 0.008 | 0.1366 | 0.1366 |
| Loa Loa (eye worm) | oxidoreductase | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0275 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0275 | 1 | 1 |
| Loa Loa (eye worm) | glutamate-cysteine ligase modifier subunit | 0.008 | 0.1366 | 0.1366 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.008 | 0.1366 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0275 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0275 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0275 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0275 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0275 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0275 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0275 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0275 | 1 | 1 |
| Brugia malayi | glutamate-cysteine ligase modifier subunit | 0.008 | 0.1366 | 0.1366 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0275 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0275 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0275 | 1 | 1 |
| Onchocerca volvulus | 0.0275 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 14.55 uM | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | ChEMBL. | 22551677 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 22551677 |
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: CHEMBL2036346
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.