Detailed information for compound 1550533

Basic information

Technical information
  • TDR Targets ID: 1550533
  • Name: MLS001007740
  • MW: 444.297 | Formula: C17H18BrNO6S
  • H donors: 0 H acceptors: 4 LogP: 2.67 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc2c(c1)c(C)c(o2)C(=O)OCC(=O)N(C1CCS(=O)(=O)C1)C
  • InChi: 1S/C17H18BrNO6S/c1-10-13-7-11(18)3-4-14(13)25-16(10)17(21)24-8-15(20)19(2)12-5-6-26(22,23)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3
  • InChiKey: AVFMWWGWEVFCQU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000384837
  • T5299631

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 6 phosphofructokinase 0.0105 0.0687 0.0687
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0036 0.0137 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Loa Loa (eye worm) CUTiclin family member 0.0024 0.0041 0.0218
Loa Loa (eye worm) von Willebrand factor type A domain-containing protein 0.0024 0.0041 0.0218
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0028 0.0078 0.0093
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0028 0.0078 0.1331
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0137 0.0818
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0137 0.0818
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0028 0.0078 0.1139
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0105 0.0687 1
Brugia malayi Cache domain containing protein 0.0257 0.1896 1
Echinococcus granulosus collagen alpha 1VII chain 0.0024 0.0041 0.0041
Onchocerca volvulus 0.0047 0.0223 0.1115
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0105 0.0687 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0028 0.0078 1
Echinococcus multilocularis lamin 0.0026 0.006 0.006
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0028 0.0078 0.0468
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0105 0.0687 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0581 0.4468 0.4468
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.0137 0.0721
Trichomonas vaginalis set domain proteins, putative 0.0229 0.1671 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0319 0.0745
Schistosoma mansoni 6-phosphofructokinase 0.0105 0.0687 0.1606
Loa Loa (eye worm) hypothetical protein 0.0029 0.0082 0.0432
Treponema pallidum methyl-accepting chemotaxis protein (mcp2-1) 0.0526 0.4029 1
Onchocerca volvulus 0.0026 0.006 0.0114
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0078 0.0468
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0028 0.0078 1
Entamoeba histolytica phosphofructokinase, putative 0.0105 0.0687 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0082 0.1466
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0137 0.0137
Loa Loa (eye worm) intermediate filament protein 0.0026 0.006 0.0316
Brugia malayi Immunoglobulin I-set domain containing protein 0.0024 0.0041 0.0218
Echinococcus multilocularis collagen alpha 1(VII) chain 0.0024 0.0041 0.0041
Echinococcus granulosus lamin 0.0026 0.006 0.006
Brugia malayi hypothetical protein 0.0024 0.0041 0.0218
Schistosoma mansoni intermediate filament proteins 0.0026 0.006 0.014
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.1668 0.1668
Loa Loa (eye worm) CUTiclin-Like family member 0.0024 0.0041 0.0218
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0074 0.0074
Schistosoma mansoni 6-phosphofructokinase 0.0105 0.0687 0.1606
Echinococcus granulosus intermediate filament protein 0.0026 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Echinococcus multilocularis lamin dm0 0.0026 0.006 0.006
Brugia malayi hypothetical protein 0.0228 0.1668 0.8797
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0223 0.1177
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0137 0.0137
Echinococcus granulosus lamin dm0 0.0026 0.006 0.006
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0319 0.331
Loa Loa (eye worm) von Willebrand factor domain-containing protein 0.0024 0.0041 0.0218
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0028 0.0078 0.5
Onchocerca volvulus 0.0229 0.1671 1
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0078 0.0468
Echinococcus multilocularis expressed protein 0.0361 0.2718 0.2718
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0082 0.0082
Echinococcus multilocularis 6 phosphofructokinase 0.0105 0.0687 0.0687
Toxoplasma gondii phosphofructokinase PFKII 0.0028 0.0078 0.1331
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0105 0.0687 0.162
Onchocerca volvulus 0.0029 0.0082 0.025
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0078 0.0468
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0082 0.0082
Schistosoma mansoni lamin 0.0026 0.006 0.014
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0319 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0082 1
Echinococcus granulosus voltage dependent calcium channel subunit 0.0581 0.4468 0.4468
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0024 0.0041 0.0247
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.0687 0.4112
Schistosoma mansoni hypothetical protein 0.0047 0.0223 0.0521
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.0687 0.4112
Loa Loa (eye worm) hypothetical protein 0.0257 0.1896 1
Brugia malayi von Willebrand factor type A domain containing protein 0.0024 0.0041 0.0218
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.0137 0.0319
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0082 0.0192
Brugia malayi Pre-SET motif family protein 0.0029 0.0082 0.0432
Entamoeba histolytica elongation factor-2 kinase, putative 0.0024 0.0041 0.0601
Entamoeba histolytica hypothetical protein, conserved 0.0024 0.0041 0.0601
Loa Loa (eye worm) hypothetical protein 0.0026 0.006 0.0316
Brugia malayi follicle stimulating hormone receptor 0.0224 0.1631 0.8601
Mycobacterium ulcerans 6-phosphofructokinase 0.0105 0.0687 1
Brugia malayi von Willebrand factor type A domain containing protein 0.0024 0.0041 0.0218
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0078 0.0468
Entamoeba histolytica hypothetical protein, conserved 0.0024 0.0041 0.0601
Brugia malayi 6-phosphofructokinase 0.0105 0.0687 0.3625
Brugia malayi Zona pellucida-like domain containing protein 0.0024 0.0041 0.0218
Loa Loa (eye worm) hypothetical protein 0.0036 0.0137 0.0721
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0082 0.0192
Plasmodium vivax 6-phosphofructokinase, putative 0.0028 0.0078 0.9084
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0319 0.0745
Loa Loa (eye worm) hypothetical protein 0.0228 0.1668 0.8797
Schistosoma mansoni serine-rich repeat protein 0.03 0.2236 0.5226
Schistosoma mansoni survival motor neuron protein 0.0047 0.0223 0.0521
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0028 0.0078 0.5
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0105 0.0687 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0078 0.0468
Loa Loa (eye worm) 6-phosphofructokinase 0.0105 0.0687 0.3625
Schistosoma mansoni hypothetical protein 0.0024 0.0041 0.0097
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0024 0.0041 0.0218
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.0137 0.1989
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.145 0.765
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0137 0.0137
Toxoplasma gondii 6-phosphofructokinase 0.0028 0.0078 0.1331
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Entamoeba histolytica phosphofructokinase, putative 0.0105 0.0687 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0082 0.0192
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.0137 0.0319
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0137 0.0818
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.0687 0.4112
Loa Loa (eye worm) phosphofructokinase 0.0105 0.0687 0.3625
Schistosoma mansoni hypothetical protein 0.0024 0.0041 0.0097
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.1668 0.1668
Echinococcus multilocularis musashi 0.0026 0.006 0.006
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0082 0.0082
Brugia malayi 6-phosphofructokinase 0.0105 0.0687 0.3625
Leishmania major ATP-dependent phosphofructokinase 0.0105 0.0687 1
Brugia malayi von Willebrand factor type A domain containing protein 0.0024 0.0041 0.0218
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Schistosoma mansoni hypothetical protein 0.03 0.2236 0.5226
Brugia malayi phosphofructokinase 0.0105 0.0687 0.3625
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0078 0.0468
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.006 0.0316
Entamoeba histolytica phosphofructokinase, putative 0.0105 0.0687 1
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.0137 0.0137
Brugia malayi intermediate filament protein 0.0026 0.006 0.0316
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.006 0.0316
Brugia malayi Pre-SET motif family protein 0.0201 0.145 0.765
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0224 0.1631 0.8601
Plasmodium vivax 6-phosphofructokinase, putative 0.0028 0.0078 0.9084
Brugia malayi von Willebrand factor type A domain containing protein 0.0024 0.0041 0.0218
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0137 0.0137
Entamoeba histolytica hypothetical protein 0.0024 0.0041 0.0601
Schistosoma mansoni lamin 0.0026 0.006 0.014
Brugia malayi von Willebrand factor type A domain containing protein 0.0024 0.0041 0.0218
Loa Loa (eye worm) hypothetical protein 0.0026 0.0056 0.0296
Loa Loa (eye worm) 6-phosphofructokinase 0.0105 0.0687 0.3625
Brugia malayi von Willebrand factor type A domain containing protein 0.0024 0.0041 0.0218
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.0687 0.4112
Onchocerca volvulus 0.0026 0.006 0.0114
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0557 0.4279 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0319 0.0319
Echinococcus granulosus expressed protein 0.0361 0.2718 0.2718
Brugia malayi Zona pellucida-like domain containing protein 0.0024 0.0041 0.0218
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0082 0.0192
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0281 0.2084 0.4871
Brugia malayi von Willebrand Factor 0.0024 0.0041 0.0218
Brugia malayi von Willebrand factor type A domain containing protein 0.0024 0.0041 0.0218
Brugia malayi von Willebrand factor type A domain containing protein 0.0024 0.0041 0.0218
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0319 0.0319
Loa Loa (eye worm) hypothetical protein 0.0024 0.0041 0.0218
Echinococcus multilocularis voltage dependent calcium channel subunit 0.1277 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 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
Potency (functional) 10.4179 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) 50.1187 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) 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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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