Detailed information for compound 107156

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 755.744 | Formula: C28H39F6N3O10S2
  • H donors: 4 H acceptors: 6 LogP: -0.64 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CSCC[C@@H](C(=O)OC)NC(=O)[C@@H]1C[C@@H](CN1C/C=C/[C@H](CS)N)Oc1ccc(c(c1)OC)OC
  • InChi: 1S/C24H37N3O6S2.2C2HF3O2/c1-30-21-8-7-17(13-22(21)31-2)33-18-12-20(27(14-18)10-5-6-16(25)15-34)23(28)26-19(9-11-35-4)24(29)32-3;2*3-2(4,5)1(6)7/h5-8,13,16,18-20,34H,9-12,14-15,25H2,1-4H3,(H,26,28);2*(H,6,7)/b6-5+;;/t16-,18+,19+,20+;;/m1../s1
  • InChiKey: WQBAFNXXLUNDAX-HDRDJDDBSA-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) intermediate filament protein 0.0026 0.0078 0.0078
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0037 0.0146 0.0496
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0083 0.044 0.1486
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0157 0.0914 0.8869
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0037 0.0146 0.0495
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0069 0.035 0.3177
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0083 0.044 0.1536
Echinococcus multilocularis transient receptor potential cation channel 0.0476 0.2959 1
Schistosoma mansoni hypothetical protein 0.002 0.0035 0.0123
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0024 0.0062 0.0062
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.003 0.0101 0.1623
Echinococcus multilocularis lamin 0.0026 0.0078 0.0265
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.0146 0.0511
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0174 0.1027 1
Schistosoma mansoni alpha-amylase 0.0082 0.0435 0.1518
Echinococcus granulosus trehalose 6 phosphate hydrolase 0.002 0.0035 0.0119
Plasmodium falciparum thioredoxin reductase 0.0069 0.035 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0055 0.0263 1
Echinococcus granulosus inositol monophosphatase 1 0.003 0.0101 0.0342
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0024 0.0062 0.0218
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0083 0.044 0.1536
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.003 0.0101 0.0039
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.0146 0.0511
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas 0.0082 0.0435 0.403
Echinococcus multilocularis musashi 0.0026 0.0078 0.0265
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0078 0.0078
Entamoeba histolytica myo-inositol monophosphatase, putative 0.003 0.0101 0.1644
Schistosoma mansoni alpha-amylase 0.0082 0.0435 0.1518
Echinococcus granulosus alpha glucosidase 0.0082 0.0435 0.1471
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.0146 0.0511
Brugia malayi Thioredoxin reductase 0.0069 0.035 0.035
Plasmodium vivax glutathione reductase, putative 0.0069 0.035 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0157 0.0914 0.8869
Brugia malayi intermediate filament protein 0.0026 0.0078 0.0078
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0037 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.0015 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0806 0.5067 0.5067
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0055 0.0263 0.0919
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0024 0.0062 0.0211
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0055 0.0263 0.0919
Mycobacterium leprae Putative uncharacterized protein ML2045 0.0082 0.0435 0.3742
Echinococcus multilocularis short transient receptor potential channel 6 0.0015 0.0005 0.0015
Mycobacterium tuberculosis Probable oxidoreductase 0.0174 0.1027 1
Toxoplasma gondii melibiase subfamily protein 0.0083 0.044 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.003 0.0101 0.0039
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0083 0.044 0.1489
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.003 0.0101 0.1644
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0018 0.0022 0.0022
Schistosoma mansoni alpha-amylase 0.0082 0.0435 0.1518
Loa Loa (eye worm) hypothetical protein 0.1576 1 1
Loa Loa (eye worm) alpha amylase 0.0082 0.0435 0.0435
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0078 0.0078
Echinococcus granulosus transient receptor potential cation channel 0.0015 0.0005 0.0015
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0083 0.044 0.1486
Loa Loa (eye worm) glutathione reductase 0.0069 0.035 0.035
Mycobacterium tuberculosis Probable reductase 0.0157 0.0914 0.8869
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0083 0.044 0.1536
Trichomonas vaginalis inositol monophosphatase, putative 0.003 0.0101 0.288
Loa Loa (eye worm) hypothetical protein 0.0055 0.0263 0.0263
Echinococcus multilocularis inositol monophosphatase 1 0.003 0.0101 0.0341
Brugia malayi Inositol-1 0.003 0.0101 0.0101
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0024 0.0062 0.0671
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0018 0.0022 0.0022
Toxoplasma gondii NADPH-glutathione reductase 0.0024 0.0062 0.0671
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0000084582 0.0000084582
Schistosoma mansoni alpha-amylase 0.0082 0.0435 0.1518
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0027 0.0081 0.046
Echinococcus granulosus intermediate filament protein 0.0026 0.0078 0.0265
Mycobacterium tuberculosis Trehalose synthase TreS 0.0082 0.0435 0.403
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0157 0.0914 0.8869
Echinococcus granulosus ankyrin repeat protein 0.0462 0.2864 0.9695
Trypanosoma brucei C-8 sterol isomerase, putative 0.1576 1 1
Brugia malayi glutathione reductase 0.0069 0.035 0.035
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1576 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0075 0.0075
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0082 0.0435 0.0435
Echinococcus granulosus transient receptor potential cation channel 0.0476 0.2955 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0024 0.0062 0.068
Plasmodium falciparum glutathione reductase 0.0069 0.035 1
Schistosoma mansoni lamin 0.0026 0.0078 0.0274
Trichomonas vaginalis myo inositol monophosphatase, putative 0.003 0.0101 0.288
Schistosoma mansoni hypothetical protein 0.0137 0.0787 0.2746
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.003 0.0101 1
Brugia malayi olfactory channel protein osm-9 0.0015 0.0005 0.0004
Echinococcus granulosus thioredoxin glutathione reductase 0.0069 0.0353 0.1194
Leishmania major C-8 sterol isomerase-like protein 0.1576 1 1
Treponema pallidum NADH oxidase 0.0024 0.0062 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0069 0.035 1
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0024 0.0062 0.0274
Loa Loa (eye worm) hypothetical protein 0.002 0.0035 0.0035
Echinococcus granulosus short transient receptor potential channel 6 0.0015 0.0005 0.0015
Echinococcus multilocularis lamin dm0 0.0026 0.0078 0.0265
Schistosoma mansoni starch branching enzyme II 0.002 0.0035 0.0123
Echinococcus multilocularis thioredoxin glutathione reductase 0.0069 0.0353 0.1192
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0024 0.0062 1
Onchocerca volvulus 0.0026 0.0078 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0069 0.035 0.029
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.002 0.0035 0.0119
Giardia lamblia NADH oxidase lateral transfer candidate 0.0024 0.0062 1
Trypanosoma brucei trypanothione reductase 0.0069 0.035 0.029
Echinococcus multilocularis transient receptor potential cation channel 0.0015 0.0005 0.0015
Echinococcus multilocularis trehalose 6 phosphate hydrolase 0.002 0.0035 0.0119
Schistosoma mansoni transient receptor potential channel 0.0015 0.0005 0.0016
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0157 0.0914 0.8814
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0037 0.0146 0.0495
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0082 0.0435 0.0435
Loa Loa (eye worm) inositol-1 0.003 0.0101 0.0101
Echinococcus granulosus lamin dm0 0.0026 0.0078 0.0265
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0024 0.0062 0.0211
Echinococcus multilocularis alpha glucosidase 0.0082 0.0435 0.1469
Schistosoma mansoni hypothetical protein 0.0137 0.0787 0.2746
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0083 0.044 0.1536
Leishmania major trypanothione reductase 0.0069 0.035 0.029
Schistosoma mansoni inositol monophosphatase 0.003 0.0101 0.0352
Loa Loa (eye worm) alpha amylase 0.0082 0.0435 0.0435
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0157 0.0914 0.8869
Trichomonas vaginalis myo inositol monophosphatase, putative 0.003 0.0101 0.288
Schistosoma mansoni intermediate filament proteins 0.0026 0.0078 0.0274
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0174 0.1027 1
Brugia malayi Melibiase family protein 0.0055 0.0263 0.0263
Loa Loa (eye worm) thioredoxin reductase 0.0069 0.035 0.035
Schistosoma mansoni alpha-amylase 0.0082 0.0435 0.1518
Mycobacterium ulcerans trehalose synthase TreS 0.0082 0.0435 1
Echinococcus granulosus lamin 0.0026 0.0078 0.0265
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0174 0.1027 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0024 0.0062 0.068
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.003 0.0101 0.0039
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0462 0.2864 1
Echinococcus multilocularis geminin 0.0137 0.0787 0.2658
Toxoplasma gondii thioredoxin reductase 0.0069 0.035 0.7785
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.002 0.0035 0.0119
Entamoeba histolytica oligo-1,6-glucosidase, putative 0.0082 0.0435 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0037 0.0146 0.0146
Trichomonas vaginalis mercuric reductase, putative 0.0024 0.0062 0.1191
Echinococcus granulosus geminin 0.0137 0.0787 0.2663
Mycobacterium tuberculosis Probable dehydrogenase 0.0157 0.0914 0.8869
Schistosoma mansoni lamin 0.0026 0.0078 0.0274
Brugia malayi 1,4-alpha-glucan branching enzyme 0.002 0.0035 0.0035
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0024 0.0062 0.068
Echinococcus multilocularis ankyrin repeat protein 0.0462 0.2864 0.968
Trichomonas vaginalis glutathione reductase, putative 0.0024 0.0062 0.1191
Schistosoma mansoni inositol monophosphatase 0.003 0.0101 0.0352
Onchocerca volvulus 0.0026 0.0078 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0037 0.0146 0.0496
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.003 0.0101 0.0039
Loa Loa (eye worm) hypothetical protein 0.0026 0.0078 0.0078

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 50 uM Inhibitory concentration against Farnesyltransferase for Farnesylation of H-ras protein InNIH 3T3 cells transformed with activated H-ras ChEMBL. 10450988
IC50 (binding) > 50 uM In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of Rap1A protein protein in NIH 3T3 cells transformed with activated H-ras ChEMBL. 10450988
IC50 (binding) > 50 uM Inhibitory concentration against Farnesyltransferase for Farnesylation of H-ras protein InNIH 3T3 cells transformed with activated H-ras ChEMBL. 10450988

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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