Detailed information for compound 19318

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 606.529 | Formula: C22H25F3N6O9S
  • H donors: 5 H acceptors: 8 LogP: 0.51 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.O=C(CC1ON=C(C1)c1ccc(cc1)C(=N)N)NC[C@@H](C(=O)O)NS(=O)(=O)c1c(C)noc1C
  • InChi: 1S/C20H24N6O7S.C2HF3O2/c1-10-18(11(2)32-24-10)34(30,31)26-16(20(28)29)9-23-17(27)8-14-7-15(25-33-14)12-3-5-13(6-4-12)19(21)22;3-2(4,5)1(6)7/h3-6,14,16,26H,7-9H2,1-2H3,(H3,21,22)(H,23,27)(H,28,29);(H,6,7)/t14?,16-;/m0./s1
  • InChiKey: GMLAWIHAZLJHND-OIBOYYEISA-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
Loa Loa (eye worm) MIR domain-containing protein 0.01 0.0617 0.085
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0587 0.4401 0.6064
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0021 0.0007 0.0017
Echinococcus granulosus 1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4 0.0049 0.0219 0.0482
Trypanosoma cruzi trypanothione reductase, putative 0.0061 0.0318 0.0707
Loa Loa (eye worm) hypothetical protein 0.008 0.0461 0.0635
Brugia malayi Cytohesin 3 0.0088 0.0527 0.0527
Loa Loa (eye worm) hypothetical protein 0.008 0.0461 0.0635
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0587 0.4401 1
Plasmodium vivax glutathione reductase, putative 0.0061 0.0318 0.0723
Leishmania major fructose-1,6-bisphosphate aldolase 0.0587 0.4401 1
Plasmodium falciparum thioredoxin reductase 0.0021 0.0007 0.0017
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0536 0.401 0.9109
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0587 0.4401 1
Loa Loa (eye worm) ryanodine receptor 0.0172 0.1177 0.1621
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0587 0.4401 0.5118
Loa Loa (eye worm) hypothetical protein 0.0455 0.3376 0.4652
Loa Loa (eye worm) hypothetical protein 0.0853 0.6466 0.8909
Loa Loa (eye worm) hypothetical protein 0.0943 0.7167 0.9875
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0587 0.4401 1
Toxoplasma gondii thioredoxin reductase 0.0061 0.0318 0.0707
Leishmania major trypanothione reductase 0.0061 0.0318 0.0723
Brugia malayi Thioredoxin reductase 0.0061 0.0318 0.0318
Loa Loa (eye worm) cytohesin 3 0.0088 0.0527 0.0726
Echinococcus multilocularis thioredoxin glutathione reductase 0.0061 0.0318 0.0707
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0021 0.0007 0.5
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0021 0.0009 0.0009
Leishmania major inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.008 0.0461 0.1048
Leishmania major hypothetical protein, conserved 0.0365 0.2675 0.6079
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0587 0.4401 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0587 0.4401 1
Treponema pallidum NADH oxidase 0.0021 0.0007 0.5
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0172 0.1177 0.1362
Loa Loa (eye worm) hypothetical protein 0.0049 0.0219 0.0302
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0587 0.4401 1
Schistosoma mansoni guanyl-nucleotide exchange factor 0.0088 0.0527 0.0605
Brugia malayi MIR domain containing protein 0.01 0.0617 0.0617
Schistosoma mansoni ryanodine receptor related 0.0636 0.4784 0.5564
Brugia malayi 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4 0.0047 0.021 0.021
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0061 0.0318 1
Echinococcus granulosus stromal cell derived factor 2 0.01 0.0617 0.1387
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0024 0.003 0.0041
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.008 0.0461 0.1033
Loa Loa (eye worm) hypothetical protein 0.0955 0.7258 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0587 0.4401 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0587 0.4401 1
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0587 0.4401 1
Plasmodium falciparum glutathione reductase 0.0061 0.0318 0.0723
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0636 0.4784 0.4784
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0007 0.5
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0587 0.4401 0.5118
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0587 0.4401 1
Echinococcus granulosus cytohesin 1 0.0088 0.0527 0.1183
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0587 0.4401 1
Loa Loa (eye worm) thioredoxin reductase 0.0061 0.0318 0.0438
Brugia malayi fructose-bisphosphate aldolase 2 0.0587 0.4401 0.4401
Brugia malayi Variant SH3 domain containing protein 0.0024 0.003 0.003
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0587 0.4401 1
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0587 0.4401 1
Leishmania major phospholipase c-like protein 0.0021 0.0009 0.0022
Onchocerca volvulus 0.0065 0.0346 0.3191
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0021 0.0007 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0021 0.0007 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0021 0.0007 0.5
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.01 0.0617 0.071
Loa Loa (eye worm) Plcb4 protein 0.0047 0.021 0.0289
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.008 0.0461 0.1033
Trypanosoma cruzi phosphoinositide-specific phospholipase C, putative 0.0021 0.0009 0.0005
Toxoplasma gondii phosphoinositide phospholipase PIPLC 0.0021 0.0009 0.0005
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0587 0.4401 1
Brugia malayi glutathione reductase 0.0061 0.0318 0.0318
Echinococcus multilocularis ryanodine receptor 44f 0.0353 0.2585 0.5865
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0021 0.0007 0.0017
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0587 0.4401 1
Plasmodium falciparum glutathione reductase 0.0021 0.0007 0.0017
Trypanosoma brucei inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0083 0.049 0.1098
Echinococcus granulosus ryanodine receptor 44f 0.0455 0.3376 0.7667
Echinococcus multilocularis cytohesin 1 0.0088 0.0527 0.1183
Brugia malayi fructose-bisphosphate aldolase 1 0.0587 0.4401 0.4401
Schistosoma mansoni phospholipase C beta 0.0047 0.021 0.0236
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0021 0.0007 0.0007
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0021 0.0007 0.0017
Schistosoma mansoni inositol 145-trisphosphate receptor 0.1126 0.8592 1
Echinococcus multilocularis ryanodine receptor 44f 0.0455 0.3376 0.7667
Giardia lamblia NADH oxidase lateral transfer candidate 0.0021 0.0007 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0021 0.0007 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0061 0.0318 0.0707
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0007 0.5
Echinococcus granulosus ryanodine receptor 44f 0.0353 0.2585 0.5865
Echinococcus multilocularis stromal cell derived factor 2 0.01 0.0617 0.1387
Brugia malayi phospholipase C homolog 0.0036 0.0119 0.0119
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0536 0.401 0.9109
Entamoeba histolytica MIR domain protein 0.01 0.0617 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0853 0.6466 0.7524
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0587 0.4401 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0021 0.0007 0.0017
Loa Loa (eye worm) hypothetical protein 0.0065 0.0346 0.0477
Plasmodium falciparum fructose-bisphosphate aldolase 0.0587 0.4401 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.0723 0.0996
Trypanosoma brucei phosphoinositide-specific phospholipase C 0.0021 0.0009 0.0005
Loa Loa (eye worm) phosphatidylinositol-specific phospholipase C 0.0021 0.0009 0.0013
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0036 0.0119 0.013
Trypanosoma brucei trypanothione reductase 0.0061 0.0318 0.0707
Trichomonas vaginalis mannosyltransferase 1, putative 0.01 0.0617 1
Loa Loa (eye worm) glutathione reductase 0.0061 0.0318 0.0438
Echinococcus multilocularis 1 phosphatidylinositol 4,5 bisphosphate 0.0049 0.0219 0.0482
Plasmodium falciparum thioredoxin reductase 0.0061 0.0318 0.0723
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0021 0.0007 0.0017
Plasmodium vivax thioredoxin reductase, putative 0.0061 0.0318 0.0723
Loa Loa (eye worm) hypothetical protein 0.008 0.0461 0.0635
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0078 0.0447 0.0512
Onchocerca volvulus 0.01 0.0617 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0021 0.0007 0.0017
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0587 0.4401 0.6064
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0587 0.4401 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0021 0.0007 0.0017
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0021 0.0007 0.0017

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.034 uM The compound was tested for their ability to inhibit ADP-stimulated platelet aggregation in human platelet rich plasma ChEMBL. 10197962
IC50 (functional) = 0.034 uM The compound was tested for their ability to inhibit ADP-stimulated platelet aggregation in human platelet rich plasma ChEMBL. 10197962
Inhibition (functional) = 33 % Inhibition of ex vivo platelet aggregation in dogs after 24 hr of administration of iv bolus dose of 0.025 mg/kg ChEMBL. 10197962
Inhibition (functional) = 69 % Inhibition of ex vivo cannine platelet aggregation in dogs 5 hr after 0.025 mg/kg i.v. administration. ChEMBL. 10197962
Inhibition (functional) = 69 % Inhibition of ex vivo cannine platelet aggregation in dogs 5 hr after 0.025 mg/kg i.v. administration. ChEMBL. 10197962
Inhibition (functional) = 98 % Inhibition of ex vivo cannine platelet aggregation in dogs 1 hr after 0.025 mg/kg i.v. administration. ChEMBL. 10197962
Inhibition (functional) = 98 % Inhibition of ex vivo cannine platelet aggregation in dogs 1 hr after 0.025 mg/kg i.v. administration. ChEMBL. 10197962

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10197962

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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