Detailed information for compound 603398
Basic information
Technical information
- Name: Unnamed compound
- MW: 696.936 | Formula: C39H56N2O7S
-
H donors: 3
H acceptors: 3
LogP: 5.71
Rotable bonds: 21
Rule of 5 violations (Lipinski): 2 - SMILES: CS(=O)(=O)O.CCCCOc1cc(OC)c2c(c1CCNCCCCNCCc1c(OCCCC)cc(c3c1cccc3)OC)cccc2
- InChi: 1S/C38H52N2O4.CH4O3S/c1-5-7-25-43-37-27-35(41-3)31-17-11-9-15-29(31)33(37)19-23-39-21-13-14-22-40-24-20-34-30-16-10-12-18-32(30)36(42-4)28-38(34)44-26-8-6-2;1-5(2,3)4/h9-12,15-18,27-28,39-40H,5-8,13-14,19-26H2,1-4H3;1H3,(H,2,3,4)
- InChiKey: WIFOAVOWWCMCLB-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | solute carrier family 2 (facilitated glucose transporter), member 1 | Starlite/ChEMBL | No references |
| Plasmodium falciparum | hexose transporter | Starlite/ChEMBL | No references |
| Leishmania mexicana | glucose transporter, lmgt2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma brucei | glucose transporter, putative | solute carrier family 2 (facilitated glucose transporter), member 1 | 492 aa | 395 aa | 23.5 % |
| Trypanosoma brucei | glucose transporter, putative | hexose transporter | 504 aa | 426 aa | 22.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | glucose transporter 1E | 0.0039 | 0 | 0.5 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0 | 0.5 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 1 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0 | 0.5 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0126 | 1 | 1 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0 | 0.5 |
| Toxoplasma gondii | facilitative glucose transporter GT1 | 0.0126 | 1 | 0.5 |
| Leishmania major | glucose transporter, lmgt1 | 0.0039 | 0 | 0.5 |
| Leishmania major | glucose transporter, lmgt3 | 0.0039 | 0 | 0.5 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0 | 0.5 |
| Plasmodium vivax | hexose transporter | 0.0126 | 1 | 0.5 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 1 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0 | 0.5 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0 | 0.5 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0 | 0.5 |
| Leishmania major | glucose transporter/membrane transporter D2, putative | 0.0039 | 0 | 0.5 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 1 | 1 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 1 | 1 |
| Schistosoma mansoni | glucose transport protein | 0.0126 | 1 | 1 |
| Loa Loa (eye worm) | sugar transporter | 0.0126 | 1 | 1 |
| Echinococcus multilocularis | General substrate transporter | 0.0108 | 0.7962 | 0.7131 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0 | 0.5 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 1 | 1 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0 | 0.5 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0 | 0.5 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0 | 0.5 |
| Echinococcus multilocularis | solute carrier family 2 facilitated glucose | 0.0126 | 1 | 1 |
| Trypanosoma brucei | glucose transporter 2A | 0.0039 | 0 | 0.5 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 1 | 1 |
| Trypanosoma brucei | THT1 - hexose transporter, putative | 0.0039 | 0 | 0.5 |
| Echinococcus multilocularis | solute carrier family 2, facilitated glucose | 0.0126 | 1 | 1 |
| Echinococcus granulosus | General substrate transporter | 0.0108 | 0.7962 | 0.7131 |
| Trypanosoma cruzi | hexose transporter, putative | 0.0039 | 0 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0126 | 1 | 1 |
| Plasmodium falciparum | hexose transporter | 0.0126 | 1 | 0.5 |
| Echinococcus granulosus | solute carrier family 2 facilitated glucose | 0.0126 | 1 | 1 |
| Trypanosoma brucei | glucose transporter, putative | 0.0039 | 0 | 0.5 |
| Trypanosoma cruzi | hexose transporter | 0.0039 | 0 | 0.5 |
| Leishmania major | glucose transporter, lmgt2 | 0.0039 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 4456 nM | ST_JUDE_LEISH: Cytotoxicity 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 |
| IC50 (functional) | = 5137 nM | ST_JUDE_LEISH: Cytotoxicity 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 |
| IC50 (functional) | = 5368 nM | ST_JUDE_LEISH: Cytotoxicity 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 % | GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM | ChEMBL. | 20485427 |
| Inhibition (functional) | = 82 % | 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 (functional) | = 82 % | 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: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. | ChEMBL. | 20485427 |
| Inhibition (functional) | = 103.58 % | 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) | = 105.48 % | 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) | = 106.02 % | 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 frequency index (IFI) (functional) | = 19.15 | Inhibition Frequency Index (IFI) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = -6 % | Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 82 % | Percent inhibition of P. falciparum Dd2 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 82 % | Percent inhibition of P. falciparum 3D7 growth (at 2 uM) | GSK. | 20485427 |
| Percent growth inhibition (functional) | = 100 % | Percent inhibition of HepG2 growth (at 10 uM) | GSK. | 20485427 |
| XC50 (functional) | = 5.98 | XC50 determination of P. falciparum 3D7 growth | GSK. | 20485427 |
| XC50 (functional) | = 1.05438 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: CHEMBL581162
- 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.