Detailed information for compound 24853

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.432 | Formula: C20H19NO7S
  • H donors: 1 H acceptors: 4 LogP: 2.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CC[C@@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1ccc2c(c1)OCO2)C(=O)O
  • InChi: 1S/C20H19NO7S/c1-3-4-17(20(22)23)21(12-14-5-10-18-19(11-14)28-13-27-18)29(24,25)16-8-6-15(26-2)7-9-16/h1,5-11,17H,4,12-13H2,2H3,(H,22,23)/t17-/m1/s1
  • InChiKey: XSGMYYRQCKIGLA-QGZVFWFLSA-N  


Substructure search Similarity search

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 tolloid-like 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum ko:K09608 tolloid-like protein 1, putative Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) AStacin protease Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum Iroquois-class homeodomain protein IRX-1, putative Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum Tolloid-like protein 2 precursor, putative Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum Bone morphogenetic protein 1 homolog precursor, putative Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum IPR000859,CUB,domain-containing Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) bone morphogenetic protein 1b Get druggable targets OG5_130155 All targets in OG5_130155
Echinococcus granulosus Tolloid protein 1 Get druggable targets OG5_130155 All targets in OG5_130155
Echinococcus multilocularis Tolloid protein 1 Get druggable targets OG5_130155 All targets in OG5_130155
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
Onchocerca volvulus 0.0251 0.0239 0.0313
Trypanosoma cruzi selenophosphate synthetase, putative 0.0107 0.0088 0.0058
Toxoplasma gondii selenide, water dikinase 0.0107 0.0088 0.0058
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0511 0.0511 0.0616
Loa Loa (eye worm) dihydrofolate reductase 0.7439 0.7767 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.9572 1 1
Plasmodium vivax selenophosphate synthetase, putative 0.0107 0.0088 0.0058
Schistosoma mansoni selinide water dikinase 0.0107 0.0088 0.0074
Mycobacterium ulcerans phosphoribosylformylglycinamidine synthase II 0.0107 0.0088 0.0074
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0511 0.0511 0.0482
Echinococcus multilocularis thymidylate synthase 0.6698 0.6991 0.8997
Brugia malayi thymidylate synthase 0.6698 0.6991 0.899
Echinococcus multilocularis dihydrofolate reductase 0.7439 0.7767 1
Trypanosoma brucei Selenophosphate synthetase 2 0.0107 0.0088 0.0058
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0208 0.0195 0.0212
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0315 0.0306 0.034
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0511 0.0511 0.0606
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.1428 0.1471 0.1862
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0511 0.0511 0.0616
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0511 0.0511 0.0616
Brugia malayi Dihydrofolate reductase 0.7439 0.7767 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.9572 1 1
Trypanosoma cruzi folylpolyglutamate synthetase 0.0511 0.0511 0.0482
Echinococcus granulosus thymidylate synthase 0.6698 0.6991 0.8997
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.6698 0.6991 0.8997
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.3187 0.3313 0.3293
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.6698 0.6991 0.8995
Loa Loa (eye worm) AStacin protease 0.0035 0.0013 0.0016
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0511 0.0511 0.0703
Trypanosoma cruzi selenophosphate synthetase, putative 0.0107 0.0088 0.0058
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0511 0.0511 0.0482
Echinococcus granulosus dihydrofolate reductase 0.7439 0.7767 1
Trypanosoma brucei pteridine reductase 1 0.021 0.0196 0.0166
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.9572 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.7439 0.7767 1
Wolbachia endosymbiont of Brugia malayi phosphoribosylaminoimidazole synthetase 0.0315 0.0306 0.1914
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0315 0.0306 0.0356
Schistosoma mansoni folylpolyglutamate synthase 0.0511 0.0511 0.0621
Leishmania major selenophosphate synthetase, putative 0.0107 0.0088 0.0058
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.7439 0.7767 1
Mycobacterium tuberculosis Hypothetical protein 0.3187 0.3313 0.4243
Onchocerca volvulus 0.0315 0.0306 0.0409
Mycobacterium ulcerans thymidylate synthase 0.6698 0.6991 0.8997
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.7439 0.7767 1
Trichomonas vaginalis conserved hypothetical protein 0.3187 0.3313 1
Mycobacterium ulcerans thiamine monophosphate kinase 0.0064 0.0043 0.0017
Schistosoma mansoni dihydrofolate reductase 0.7439 0.7767 1
Loa Loa (eye worm) thymidylate synthase 0.6698 0.6991 0.9001
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.9572 1 1
Leishmania major folylpolyglutamate synthetase 0.0511 0.0511 0.0482
Leishmania major pteridine reductase 1 0.0213 0.0199 0.0169
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0315 0.0306 0.0356
Onchocerca volvulus 0.6698 0.6991 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0032 0.0041
Brugia malayi FolC bifunctional protein 0.0511 0.0511 0.0551
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0511 0.0511 0.0621
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0511 0.0511 1
Plasmodium falciparum selenide water dikinase, putative 0.0107 0.0088 0.0058
Loa Loa (eye worm) FolC protein 0.0511 0.0511 0.0658
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.1428 0.1471 0.1849
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.6698 0.6991 0.8997
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0056 0.0035 0.0044
Loa Loa (eye worm) selenium donor protein 0.0107 0.0088 0.0113
Echinococcus multilocularis 0.0107 0.0088 0.0069
Echinococcus granulosus selenide water dikinase 0.0107 0.0088 0.0069
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.1428 0.1471 1
Chlamydia trachomatis dihydrofolate reductase 0.7439 0.7767 1
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0511 0.0511 0.0482
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0511 0.0511 0.0616
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0511 0.0511 0.0482
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.9572 1 1
Brugia malayi dihydrofolate reductase family protein 0.7439 0.7767 1
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0511 0.0511 0.0482
Mycobacterium tuberculosis Phosphoribosylformylglycinamidine synthase II PurL (FGAM synthase II) 0.0107 0.0088 0.0074
Wolbachia endosymbiont of Brugia malayi phosphoribosylformylglycinamidine synthase domain-containing protein 0.0107 0.0088 0.0399
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0056 0.0035 0.0005
Mycobacterium leprae PHOSPHORIBOSYLFORMYLGLYCINAMIDINE SYNTHASE II PURL (FGAM SYNTHASE II) 0.0107 0.0088 0.0058
Brugia malayi hypothetical protein 0.3187 0.3313 0.42
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0511 0.0511 0.0621

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 nM Inhibitory activity against procollagen C-proteinase (PCP). ChEMBL. 11934595
IC50 (binding) = 10 nM Inhibitory activity against procollagen C-proteinase (PCP). ChEMBL. 11934595

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.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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