Detailed information for compound 313840

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 674.954 | Formula: C28H50N4O9SSi2
  • H donors: 2 H acceptors: 5 LogP: 3.33 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNC(=O)NC1=CS(=O)(=O)OC21C(CO[Si](C(C)(C)C)(C)C)OC(C2O[Si](C(C)(C)C)(C)C)n1cc(C)c(=O)n(c1=O)C
  • InChi: 1S/C28H50N4O9SSi2/c1-14-29-24(34)30-19-17-42(36,37)41-28(19)20(16-38-43(10,11)26(3,4)5)39-23(21(28)40-44(12,13)27(6,7)8)32-15-18(2)22(33)31(9)25(32)35/h15,17,20-21,23H,14,16H2,1-13H3,(H2,29,30,34)
  • InChiKey: XVPYEPXZELVCOE-UHFFFAOYSA-N  

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) hypothetical protein 0.0038 0.0131 0.0308
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0357 0.5164 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.1224 0.3088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0148 0.187 0.1856
Echinococcus granulosus geminin 0.0172 0.225 0.3522
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0122 0.1458 0.2282
Brugia malayi hypothetical protein 0.0052 0.0354 0.0857
Echinococcus multilocularis survival motor neuron protein 1 0.028 0.3942 0.6161
Schistosoma mansoni lamin 0.0031 0.0018 0.0001
Schistosoma mansoni amine oxidase 0.0045 0.0247 0.023
Echinococcus granulosus polycomb protein SCMH1 0.0107 0.1224 0.1916
Schistosoma mansoni ap endonuclease 0.0062 0.0515 0.0499
Schistosoma mansoni tar DNA-binding protein 0.0264 0.3686 0.3675
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0062 0.0515 0.0765
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0169 0.2199 0.411
Brugia malayi exodeoxyribonuclease III family protein 0.0062 0.0515 0.1268
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0161 0.2071 0.1941
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0045 0.0247 0.2915
Brugia malayi RNA recognition motif domain containing protein 0.0264 0.3686 0.9347
Schistosoma mansoni tar DNA-binding protein 0.0264 0.3686 0.3675
Loa Loa (eye worm) hypothetical protein 0.0045 0.0247 0.0603
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0086 0.0892 0.3538
Loa Loa (eye worm) mbt repeat family protein 0.0107 0.1224 0.3088
Echinococcus granulosus tar DNA binding protein 0.0264 0.3686 0.577
Mycobacterium tuberculosis Possible oxidoreductase 0.0045 0.0247 0.0133
Echinococcus multilocularis tar DNA binding protein 0.0264 0.3686 0.5758
Schistosoma mansoni hypothetical protein 0.0038 0.0131 0.0113
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.0804 0.1339
Trypanosoma brucei DNA polymerase beta thumb, putative 0.005 0.0327 0.039
Echinococcus multilocularis histone acetyltransferase MYST2 0.0122 0.1458 0.226
Echinococcus multilocularis 0.0045 0.0247 0.036
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0169 0.2199 0.411
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0018 0.0002
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0045 0.0247 0.036
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0036 0.0104 0.0136
Brugia malayi amine oxidase, flavin-containing family protein 0.0045 0.0247 0.0584
Loa Loa (eye worm) hypothetical protein 0.0031 0.0018 0.0022
Mycobacterium tuberculosis Probable reductase 0.0086 0.0892 0.0866
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0161 0.2071 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0045 0.0247 0.0232
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0148 0.187 0.2927
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0642 0.9645 1
Echinococcus multilocularis lamin dm0 0.0031 0.0018 0.0001
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0357 0.5164 1
Brugia malayi RNA binding protein 0.0264 0.3686 0.9347
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0148 0.187 0.4719
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0161 0.2071 0.5458
Schistosoma mansoni lamin 0.0031 0.0018 0.0001
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0045 0.0247 0.1735
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0148 0.187 0.2907
Toxoplasma gondii histone lysine-specific demethylase 0.0045 0.0247 0.2915
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0096 0.1044 0.1038
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.0804 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0086 0.0892 0.0866
Mycobacterium ulcerans hypothetical protein 0.0188 0.25 0.2397
Loa Loa (eye worm) hypothetical protein 0.017 0.2213 0.5603
Toxoplasma gondii hypothetical protein 0.0058 0.0443 0.5408
Loa Loa (eye worm) hypothetical protein 0.0045 0.0247 0.0603
Echinococcus granulosus SAM and MBT domain containing protein 0.0107 0.1224 0.1916
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0148 0.187 0.1856
Echinococcus granulosus lysine specific histone demethylase 1A 0.0045 0.0247 0.0387
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0096 0.1044 0.1038
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0062 0.0515 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0247 0.0603
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.005 0.0327 0.039
Echinococcus multilocularis protoporphyrinogen oxidase 0.0045 0.0247 0.036
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.0804 0.1339
Onchocerca volvulus 0.0107 0.1224 0.3603
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0062 0.0515 0.0807
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0131 0.0288
Leishmania major hypothetical protein, conserved 0.0081 0.0804 0.1339
Echinococcus granulosus lamin dm0 0.0031 0.0018 0.0029
Onchocerca volvulus 0.0045 0.0247 0.0685
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.0138 0.0216
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0018 0.0028
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0161 0.2071 0.2205
Leishmania major mitochondrial DNA polymerase beta 0.0357 0.5164 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0086 0.0892 0.0866
Onchocerca volvulus 0.0243 0.3366 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0045 0.0247 0.023
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0062 0.0515 0.6329
Trypanosoma cruzi UDP-galactopyranose mutase 0.0045 0.0247 0.0232
Echinococcus granulosus muscleblind protein 0.017 0.2213 0.3464
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0435 0.6388 1
Loa Loa (eye worm) hypothetical protein 0.028 0.3942 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0086 0.0892 0.0866
Loa Loa (eye worm) hypothetical protein 0.0081 0.0804 0.202
Schistosoma mansoni myelin transcription factor 1 myt1 0.0122 0.1458 0.1442
Echinococcus multilocularis muscleblind protein 0.017 0.2213 0.3446
Schistosoma mansoni sex comb on midleg homolog 0.0107 0.1224 0.1208
Schistosoma mansoni sex comb on midleg homolog 0.0107 0.1224 0.1208
Toxoplasma gondii LsmAD domain-containing protein 0.0081 0.0804 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0122 0.1458 0.2282
Loa Loa (eye worm) hypothetical protein 0.017 0.2213 0.5603
Plasmodium vivax hypothetical protein, conserved 0.0045 0.0247 0.2915
Toxoplasma gondii thioredoxin reductase 0.0038 0.013 0.1428
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0045 0.0247 0.2915
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0122 0.1458 0.226
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0597 0.8933 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0045 0.0247 0.1735
Schistosoma mansoni survival motor neuron protein 0.0057 0.0434 0.0417
Loa Loa (eye worm) hypothetical protein 0.0122 0.1458 0.3682
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0148 0.187 0.2907
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0086 0.0892 0.0866
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.0804 1
Loa Loa (eye worm) glutathione reductase 0.0038 0.013 0.0306
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0045 0.0247 0.1735
Brugia malayi Thioredoxin reductase 0.0038 0.013 0.0286
Loa Loa (eye worm) hypothetical protein 0.0045 0.0247 0.0603
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0264 0.3686 0.9348
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0036 0.0104 0.0163
Brugia malayi Muscleblind-like protein 0.017 0.2213 0.5594
Loa Loa (eye worm) MH2 domain-containing protein 0.0257 0.3584 0.909
Onchocerca volvulus 0.0057 0.0434 0.1243
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0062 0.0515 0.0781
Mycobacterium tuberculosis Conserved hypothetical protein 0.0045 0.0247 0.0133
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0057 0.0434 0.1061
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0148 0.187 0.2927
Schistosoma mansoni hypothetical protein 0.0057 0.0434 0.0417
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0107 0.1224 0.3603
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0148 0.187 0.473
Echinococcus multilocularis polycomb protein SCMH1 0.0107 0.1224 0.1893
Echinococcus multilocularis SAM and MBT domain containing protein 0.0107 0.1224 0.1893
Brugia malayi hypothetical protein 0.028 0.3942 1
Echinococcus multilocularis muscleblind protein 1 0.017 0.2213 0.3446
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0214 0.2901 0.7351
Brugia malayi intermediate filament protein 0.0031 0.0018 0.0002
Plasmodium vivax hypothetical protein, conserved 0.0045 0.0247 0.2915
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0061 0.05 0.0734
Schistosoma mansoni hypothetical protein 0.0172 0.225 0.2236
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0435 0.6388 1
Schistosoma mansoni tar DNA-binding protein 0.0264 0.3686 0.3675
Echinococcus granulosus lamin 0.0031 0.0018 0.0029
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0062 0.0515 0.1286
Brugia malayi Pre-SET motif family protein 0.0214 0.2901 0.7346
Schistosoma mansoni intermediate filament proteins 0.0031 0.0018 0.0001
Brugia malayi hypothetical protein 0.0045 0.0247 0.0584
Brugia malayi SWIRM domain containing protein 0.0045 0.0247 0.0584
Echinococcus granulosus intermediate filament protein 0.0031 0.0018 0.0029
Chlamydia trachomatis protoporphyrinogen oxidase 0.0045 0.0247 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0086 0.0892 0.0866
Treponema pallidum exodeoxyribonuclease (exoA) 0.0062 0.0515 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0081 0.0804 0.1339
Loa Loa (eye worm) hypothetical protein 0.0045 0.0247 0.0603
Loa Loa (eye worm) hypothetical protein 0.0031 0.0018 0.0021
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0357 0.5164 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0096 0.1044 0.1038
Brugia malayi mbt repeat family protein 0.0107 0.1224 0.3073
Echinococcus multilocularis lamin 0.0031 0.0018 0.0001
Mycobacterium ulcerans hypothetical protein 0.0161 0.2071 0.1941
Mycobacterium tuberculosis Probable aminotransferase 0.0161 0.2071 0.2205
Echinococcus granulosus lysine specific histone demethylase 1A 0.0045 0.0247 0.0387
Brugia malayi TAR-binding protein 0.0264 0.3686 0.9347
Schistosoma mansoni hypothetical protein 0.0036 0.0104 0.0087
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0018 0.0022
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0107 0.1224 0.1208
Brugia malayi hypothetical protein 0.0081 0.0804 0.2003
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0045 0.0247 0.023
Echinococcus granulosus survival motor neuron protein 1 0.028 0.3942 0.6171
Brugia malayi MH2 domain containing protein 0.0257 0.3584 0.9088
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0045 0.0247 0.2915
Schistosoma mansoni tar DNA-binding protein 0.0264 0.3686 0.3675
Schistosoma mansoni tar DNA-binding protein 0.0264 0.3686 0.3675
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0018 0.0022
Loa Loa (eye worm) RNA binding protein 0.0264 0.3686 0.9348
Schistosoma mansoni hypothetical protein 0.0172 0.225 0.2236
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0062 0.0515 0.0765
Toxoplasma gondii exonuclease III APE 0.0062 0.0515 0.6329
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0642 0.9645 1
Echinococcus multilocularis musashi 0.0031 0.0018 0.0001
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0327 0.039
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0062 0.0515 0.5718
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.0138 0.0189
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0062 0.0515 0.0286
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0169 0.2199 0.411
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0406 0.099
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0062 0.0515 0.0765
Onchocerca volvulus 0.0031 0.0018 0.0002
Loa Loa (eye worm) TAR-binding protein 0.0264 0.3686 0.9348
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0062 0.0515 0.0765
Schistosoma mansoni ap endonuclease 0.0062 0.0515 0.0499
Echinococcus multilocularis geminin 0.0172 0.225 0.3504
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.013 0.0306
Loa Loa (eye worm) hypothetical protein 0.0055 0.0406 0.1009
Trichomonas vaginalis set domain proteins, putative 0.0243 0.3366 1
Schistosoma mansoni amine oxidase 0.0045 0.0247 0.023
Loa Loa (eye worm) MBCTL1 0.0122 0.1458 0.3682
Brugia malayi mbt repeat family protein 0.0107 0.1224 0.3073
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0148 0.187 0.1856
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0406 0.099
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.005 0.0327 0.039
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0406 0.1009
Onchocerca volvulus 0.0031 0.0018 0.0002
Loa Loa (eye worm) hypothetical protein 0.0045 0.0247 0.0603
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0062 0.0515 0.5
Leishmania major UDP-galactopyranose mutase 0.0045 0.0247 0.0232
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0062 0.0515 0.0438
Plasmodium vivax glutathione reductase, putative 0.0038 0.013 0.1428
Mycobacterium tuberculosis Conserved hypothetical protein 0.0188 0.25 0.2692
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0062 0.0515 0.5
Brugia malayi glutathione reductase 0.0038 0.013 0.0286
Plasmodium vivax ataxin-2 like protein, putative 0.0081 0.0804 1
Loa Loa (eye worm) transcription factor SMAD2 0.0257 0.3584 0.909
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.013 0.1428
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0096 0.1044 0.4369
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0122 0.1458 0.3669

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 4.26 uM Cytostatic concentration of the compound required to inhibit CEM cell proliferation ChEMBL. 15715482
CC50 (functional) = 10 uM Cytostatic concentration required to inhibit HEL cell proliferation ChEMBL. 15715482
EC50 (functional) = 1.8 uM Effective concentration of the compound required to inhibit HCMV AD-169 in HEL Cells ChEMBL. 15715482
EC50 (functional) > 2 uM Effective concentration of the compound required to inhibit HIV-1 IIIB in MT-4 cell culture ChEMBL. 15715482
EC50 (functional) > 2 uM Effective concentration of the compound required to inhibit HIV-2 ROD in MT-4 cell culture ChEMBL. 15715482
EC50 (functional) > 2 uM Effective concentration of the compound required to inhibit HIV-1 IIIB in CEM cell culture ChEMBL. 15715482
EC50 (functional) > 2 uM Effective concentration of the compound required to inhibit HIV-2 ROD in CEM cell culture ChEMBL. 15715482
EC50 (functional) = 2 uM Effective concentration of the compound required to inhibit HCMV Davis in HEL Cells ChEMBL. 15715482
MCC (functional) >= 3.2 uM Minimal cytotoxic concentration required to cause microscopically visible alteration of cell morphology in HEL Cells ChEMBL. 15715482

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

Bibliographic References

1 literature reference was collected for this gene.

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