Detailed information for compound 591101
Basic information
Technical information
- Name: Unnamed compound
- MW: 552.587 | Formula: C30H31F3N4O3
-
H donors: 3
H acceptors: 4
LogP: 3.05
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: OC(=O)C(F)(F)F.O=C1CCCN1CCCNCc1cccc(c1)c1cccc(c1)c1[nH]c2c(n1)cccc2C
- InChi: 1S/C28H30N4O.C2HF3O2/c1-20-7-2-12-25-27(20)31-28(30-25)24-11-4-10-23(18-24)22-9-3-8-21(17-22)19-29-14-6-16-32-15-5-13-26(32)33;3-2(4,5)1(6)7/h2-4,7-12,17-18,29H,5-6,13-16,19H2,1H3,(H,30,31);(H,6,7)
- InChiKey: JURWPHQRSCELAQ-UHFFFAOYSA-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 granulosus | aldo keto reductase family 1 member B4 | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0255 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0255 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0255 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0255 | 1 | 1 |
| Onchocerca volvulus | 0.0255 | 1 | 1 | |
| Onchocerca volvulus | 0.0255 | 1 | 1 | |
| Giardia lamblia | Aldose reductase | 0.0255 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0255 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0255 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0255 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0255 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0255 | 1 | 1 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.0074 | 0 | 0.5 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0255 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0255 | 1 | 1 |
| Onchocerca volvulus | 0.0255 | 1 | 1 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0255 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0255 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0255 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0255 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0255 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0255 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0255 | 1 | 1 |
| Onchocerca volvulus | 0.0255 | 1 | 1 | |
| Plasmodium falciparum | aldehyde reductase, putative | 0.0074 | 0 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0255 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0255 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0255 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0255 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0255 | 1 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0255 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0255 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0255 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0255 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0255 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0255 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0181 | 0.5922 | 0.5922 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0255 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0255 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0255 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.0181 | 0.5922 | 0.5922 |
| Echinococcus granulosus | aldehyde reductase | 0.0181 | 0.5922 | 0.5922 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0255 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0255 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.0074 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0255 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.0255 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0255 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0255 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0255 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0255 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0255 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0255 | 1 | 1 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.0074 | 0 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0255 | 1 | 1 |
| Onchocerca volvulus | 0.0255 | 1 | 1 | |
| Trypanosoma brucei | prostaglandin f synthase | 0.0255 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0255 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0255 | 1 | 1 |
| Onchocerca volvulus | 0.0255 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Inhibition (functional) | = -1.17 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| Inhibition (functional) | = -0.74 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| Inhibition (functional) | = -0.59 % | ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro | ChEMBL. | No reference |
| Inhibition (functional) | = 2 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 9 % | GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | ChEMBL. | 20485427 |
| Inhibition (functional) | = 76 % | GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 100 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition frequency index (IFI) (functional) | = 4.9 | Inhibition Frequency Index (IFI) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 2 % | Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 9 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 76 % | Percent inhibition of P. falciparum Dd2 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 100 % | Percent inhibition of P. falciparum 3D7 growth (at 2 uM) | GSK. | 20485427 |
| XC50 (functional) | = 6.13 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
| XC50 (functional) | = 0.74297 uM | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. | ChEMBL. | 20485427 |
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: CHEMBL581117
- Search by GSK
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.