Detailed information for compound 1699174

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 700.46 | Formula: C26H28F3IO9S
  • H donors: 1 H acceptors: 4 LogP: 5.21 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCO[C@H]1[C@@H](O)[C@H](COS(=O)(=O)c2cccc(c2)C(F)(F)F)O[C@H]([C@H]1OC(=O)C(C)C)Oc1ccc(cc1)I
  • InChi: 1S/C26H28F3IO9S/c1-4-12-35-22-21(31)20(14-36-40(33,34)19-7-5-6-16(13-19)26(27,28)29)38-25(23(22)39-24(32)15(2)3)37-18-10-8-17(30)9-11-18/h4-11,13,15,20-23,25,31H,1,12,14H2,2-3H3/t20-,21-,22-,23-,25+/m0/s1
  • InChiKey: ITEZIEBCPIPLHX-IJELJUKBSA-N  


Substructure search Similarity search

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
Schistosoma mansoni endoplasmin 0.0033 0.0002 0.0002
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.1433 0.1798 0.2429
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0011 0.0012
Brugia malayi thymidylate synthase 0.58 0.7403 1
Mycobacterium tuberculosis Probable formyltetrahydrofolate deformylase PurU (formyl-FH(4) hydrolase) 0.0052 0.0026 0.002
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0216 0.0236 0.0236
Trypanosoma cruzi selenophosphate synthetase, putative 0.0107 0.0096 0.0095
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0216 0.0236 0.0236
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.7824 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.58 0.7403 1
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0216 0.0236 0.0317
Trypanosoma brucei pteridine reductase 1 0.021 0.0228 0.0226
Mycobacterium tuberculosis Phosphoribosylformylglycinamidine synthase II PurL (FGAM synthase II) 0.0107 0.0096 0.0116
Wolbachia endosymbiont of Brugia malayi phosphoribosylformylglycinamidine synthase domain-containing protein 0.0107 0.0096 0.0536
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA formyltransferase 0.0052 0.0026 0.0143
Schistosoma mansoni tyrosine kinase 0.0215 0.0235 0.0317
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0216 0.0236 0.0305
Wolbachia endosymbiont of Brugia malayi folate-dependent phosphoribosylglycinamide formyltransferase PurN 0.0052 0.0026 0.0143
Brugia malayi selenium donor protein 0.0107 0.0096 0.0128
Toxoplasma gondii formyl transferase domain-containing protein 0.0052 0.0026 0.0026
Toxoplasma gondii heat shock protein HSP90 0.0033 0.0002 0.0002
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0216 0.0236 0.067
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0216 0.0236 0.0317
Echinococcus multilocularis 0.0107 0.0096 0.0128
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Mycobacterium tuberculosis Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo 0.0246 0.0275 0.0357
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0011 0.0012
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0316 0.0365 0.0479
Mycobacterium ulcerans methionyl-tRNA formyltransferase 0.0052 0.0026 0.0035
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.004 0.0011 0.0012
Leishmania major selenophosphate synthetase, putative 0.0107 0.0096 0.0096
Echinococcus multilocularis tyrosine protein kinase shark 0.0215 0.0235 0.0315
Mycobacterium tuberculosis Conserved hypothetical protein 0.0052 0.0026 0.002
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0011 0.0015
Leishmania major methionyl-tRNA formyltransferase, putative 0.0052 0.0026 0.0026
Mycobacterium ulcerans phosphoribosylformylglycinamidine synthase II 0.0107 0.0096 0.013
Plasmodium vivax endoplasmin, putative 0.0033 0.0002 0.0002
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0011 0.0026
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.5216 0.6654 0.8988
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Plasmodium vivax selenophosphate synthetase, putative 0.0107 0.0096 0.0096
Mycobacterium ulcerans thiamine monophosphate kinase 0.0064 0.0041 0.0056
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Leishmania major pteridine reductase 1 0.0212 0.0231 0.0231
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0216 0.0236 0.0234
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0011 0.0026
Chlamydia trachomatis dihydrofolate reductase 0.5216 0.6654 1
Schistosoma mansoni methionyl-tRNA formyltransferase 0.0052 0.0026 0.0035
Loa Loa (eye worm) FolC protein 0.0216 0.0236 0.0317
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.7824 1 1
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Schistosoma mansoni heat shock protein 0.0033 0.0002 0.0002
Mycobacterium leprae PROBABLE THIAMINE-MONOPHOSPHATE KINASE THIL (THIAMINE-PHOSPHATE KINASE) 0.0064 0.0041 0.0041
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0216 0.0236 0.0236
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0216 0.0236 0.0317
Mycobacterium ulcerans thymidylate synthase 0.58 0.7403 1
Echinococcus granulosus dihydrofolate reductase 0.5216 0.6654 0.8988
Echinococcus multilocularis geminin 0.019 0.0203 0.0273
Leishmania major folylpolyglutamate synthetase 0.0216 0.0236 0.0236
Onchocerca volvulus 0.0252 0.0282 0.0367
Echinococcus multilocularis thymidylate synthase 0.58 0.7403 1
Echinococcus granulosus selenide water dikinase 0.0107 0.0096 0.0128
Onchocerca volvulus 0.0043 0.0014 0.0004
Trypanosoma brucei Selenophosphate synthetase 2 0.0107 0.0096 0.0095
Leishmania major hypothetical protein, conserved 0.004 0.0011 0.0011
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.5216 0.6654 0.8986
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Trichomonas vaginalis esterase, putative 0.004 0.0011 0.0026
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.58 0.7403 1
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0216 0.0236 0.0305
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Brugia malayi FolC bifunctional protein 0.0216 0.0236 0.0317
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0011 0.0009
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Brugia malayi dihydrofolate reductase family protein 0.5216 0.6654 0.8988
Mycobacterium tuberculosis Hypothetical protein 0.2759 0.35 0.472
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0011 0.0026
Toxoplasma gondii ABC1 family protein 0.004 0.0011 0.0011
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0011 0.0026
Schistosoma mansoni hypothetical protein 0.019 0.0203 0.0275
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0216 0.0236 0.0319
Echinococcus granulosus tyrosine protein kinase shark 0.0215 0.0235 0.0315
Loa Loa (eye worm) hypothetical protein 0.004 0.0011 0.0012
Schistosoma mansoni heat shock protein 0.0033 0.0002 0.0002
Mycobacterium ulcerans hypothetical protein 0.004 0.0011 0.0015
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0011 0.0012
Onchocerca volvulus 0.0316 0.0365 0.0479
Plasmodium falciparum selenide water dikinase, putative 0.0107 0.0096 0.0096
Schistosoma mansoni hypothetical protein 0.019 0.0203 0.0275
Brugia malayi hypothetical protein 0.2759 0.35 0.4727
Plasmodium falciparum methionyl-tRNA formyltransferase, putative 0.0052 0.0026 0.0026
Mycobacterium ulcerans lipase LipD 0.004 0.0011 0.0015
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.7824 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0011 0.0026
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0259 0.0291 0.0379
Schistosoma mansoni dihydrofolate reductase 0.5216 0.6654 0.8988
Loa Loa (eye worm) beta-lactamase 0.004 0.0011 0.0012
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0011 0.0015
Schistosoma mansoni folylpolyglutamate synthase 0.0216 0.0236 0.0319
Loa Loa (eye worm) hypothetical protein 0.004 0.0011 0.0012
Loa Loa (eye worm) hypothetical protein 0.004 0.0011 0.0012
Plasmodium vivax hypothetical protein, conserved 0.004 0.0011 0.0011
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.0246 0.0275 0.1528
Giardia lamblia Heat shock protein HSP 90-alpha 0.0033 0.0002 0.5
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.1433 0.1798 0.2418
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0011 0.0015
Loa Loa (eye worm) hypothetical protein 0.004 0.0011 0.0012
Mycobacterium ulcerans beta-lactamase 0.004 0.0011 0.0015
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.5216 0.6654 0.8986
Plasmodium vivax heat shock protein 86, putative 0.0033 0.0002 0.0002
Entamoeba histolytica heat shock protein 90, putative 0.0033 0.0002 0.5
Wolbachia endosymbiont of Brugia malayi phosphoribosylaminoimidazole synthetase 0.0316 0.0365 0.2029
Loa Loa (eye worm) hypothetical protein 0.004 0.0011 0.0012
Mycobacterium ulcerans phosphoribosylglycinamide formyltransferase 0.0052 0.0026 0.0035
Trypanosoma cruzi methionyl-tRNA formyltransferase, putative 0.0052 0.0026 0.0024
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Toxoplasma gondii heat shock protein 90, putative 0.0033 0.0002 0.0002
Echinococcus granulosus thymidylate synthase 0.58 0.7403 1
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0216 0.0236 1
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0216 0.0236 0.0305
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Trypanosoma cruzi selenophosphate synthetase, putative 0.0107 0.0096 0.0095
Echinococcus granulosus geminin 0.019 0.0203 0.0273
Onchocerca volvulus 0.58 0.7403 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.2759 0.35 0.3499
Brugia malayi Dihydrofolate reductase 0.5216 0.6654 0.8988
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Loa Loa (eye worm) thymidylate synthase 0.58 0.7403 1
Trichomonas vaginalis conserved hypothetical protein 0.2759 0.35 1
Schistosoma mansoni selinide water dikinase 0.0107 0.0096 0.013
Entamoeba histolytica heat shock protein 90, putative 0.0033 0.0002 0.5
Trypanosoma brucei methionyl-tRNA formyltransferase 0.0052 0.0026 0.0024
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0216 0.0236 0.0234
Trypanosoma cruzi methionyl-tRNA formyltransferase, putative 0.0052 0.0026 0.0024
Plasmodium vivax methionyl-tRNA formyltransferase, putative 0.0052 0.0026 0.0026
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.7824 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0011 0.0015
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0209 0.0227 0.0293
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Schistosoma mansoni tyrosine kinase 0.021 0.0228 0.0309
Mycobacterium leprae Probable bifunctional purine biosynthesis protein PurH : phosphoribosylaminoimidazolecarboxamide formyltransferase (aicar transf 0.0246 0.0275 0.0357
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Loa Loa (eye worm) dihydrofolate reductase 0.5216 0.6654 0.8988
Schistosoma mansoni endoplasmin 0.0033 0.0002 0.0002
Mycobacterium leprae PHOSPHORIBOSYLFORMYLGLYCINAMIDINE SYNTHASE II PURL (FGAM SYNTHASE II) 0.0107 0.0096 0.0116
Toxoplasma gondii selenide, water dikinase 0.0107 0.0096 0.0096
Trypanosoma cruzi folylpolyglutamate synthetase 0.0216 0.0236 0.0234
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0216 0.0236 0.0317
Brugia malayi beta-lactamase 0.004 0.0011 0.0012
Plasmodium falciparum heat shock protein 90 0.0033 0.0002 0.0002
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0011 0.0009
Brugia malayi beta-lactamase family protein 0.004 0.0011 0.0012
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0011 0.0009
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.1433 0.1798 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0011 0.0012
Leishmania major heat shock protein 83-1 0.0033 0.0002 0.0002
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0316 0.0365 0.0479
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.58 0.7403 1
Brugia malayi beta-lactamase family protein 0.004 0.0011 0.0012
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.0246 0.0275 0.0371
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0316 0.0365 0.0493
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.7824 1 1
Echinococcus multilocularis dihydrofolate reductase 0.5216 0.6654 0.8988
Loa Loa (eye worm) selenium donor protein 0.0107 0.0096 0.0128

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.3 uM Cytotoxicity measured for the growth inhibition of A-431 Human epidermoid carcinoma cell line ChEMBL. 10743943
IC50 (functional) = 4.2 uM Cytotoxicity of compound was measured for the growth inhibition of HT-29 human colon carcinoma cell line ChEMBL. 10743943
Inhibition (binding) = 30 % Compound was evaluated for the inhibitory activity against Growth factor receptor bound protein 2 SH2 at a concentration of 100 microM ChEMBL. 10743943

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10743943

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

1 literature reference was collected for this gene.

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