Detailed information for compound 954113

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 782.972 | Formula: C46H54N8O4
  • H donors: 3 H acceptors: 5 LogP: 6.19 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc(cc1)[C@@H]1CC[C@H](CC1)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N(C)C)c1ccccc1
  • InChi: 1S/C46H54N8O4/c1-52(2)41(35-14-8-5-9-15-35)45(56)54-27-11-17-39(54)43-48-29-37(50-43)33-24-20-31(21-25-33)30-18-22-32(23-19-30)36-28-47-42(49-36)38-16-10-26-53(38)44(55)40(51-46(57)58-3)34-12-6-4-7-13-34/h4-9,12-15,18-19,22-23,28-29,31,33,38-41H,10-11,16-17,20-21,24-27H2,1-3H3,(H,47,49)(H,48,50)(H,51,57)/t31-,33-,38-,39-,40+,41+/m0/s1
  • InChiKey: LUUHLEOWFWIQJP-JGAGYCHQSA-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
Mycobacterium tuberculosis Hypothetical protein 0.0049 0.0093 0.0055
Mycobacterium ulcerans undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe 0.006 0.0135 0.0098
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0165 0.0537 0.2496
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0038 0.0051 0.0013
Echinococcus granulosus dihydrofolate reductase 0.0042 0.0066 0.1421
Schistosoma mansoni dihydrofolate reductase 0.0042 0.0066 0.1151
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0547 0.2 1
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.144 0.5418 0.5401
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.006 0.0135 0.2919
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.144 0.5418 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0042 0.0066 0.0028
Loa Loa (eye worm) hypothetical protein 0.0029 0.0014 0.0209
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0303 0.0266
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.006 0.0135 0.2919
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.2637 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0079 0.0041
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0049 0.0093 0.2002
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.006 0.0135 0.2919
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0347 0.031
Echinococcus granulosus thymidylate synthase 0.0104 0.0301 0.6508
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0038 0.0051 0.1099
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.006 0.0135 0.2007
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0042 0.0066 0.0028
Brugia malayi Thioredoxin reductase 0.0046 0.0079 0.1167
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.144 0.5418 0.5401
Plasmodium vivax SET domain protein, putative 0.0029 0.0014 0.0304
Echinococcus granulosus serotonin transporter 0.0146 0.0463 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0128 0.2769
Loa Loa (eye worm) solute carrier family 6 member 4 0.0146 0.0463 0.687
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0128 0.0091
Mycobacterium tuberculosis Probable reductase 0.0104 0.0303 0.0266
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0146 0.0463 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0165 0.0537 0.0906
Loa Loa (eye worm) thymidylate synthase 0.0104 0.0301 0.4471
Trypanosoma brucei trypanothione reductase 0.0046 0.0079 0.1696
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0347 0.031
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0121 0.0368 0.0331
Treponema pallidum sodium- and chloride- dependent transporter 0.0146 0.0463 0.2113
Trichomonas vaginalis set domain proteins, putative 0.0229 0.078 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0146 0.0463 1
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0079 0.1167
Onchocerca volvulus 0.006 0.0135 0.1581
Mycobacterium ulcerans thymidylate synthase 0.0104 0.0301 0.0264
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.0673 1
Chlamydia trachomatis dihydrofolate reductase 0.0042 0.0066 0.0076
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0038 0.0051 0.1099
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0128 0.2545
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0146 0.0463 1
Toxoplasma gondii thioredoxin reductase 0.0046 0.0079 0.1696
Echinococcus granulosus cysteinyl tRNA synthetase 0.0038 0.0051 0.11
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0038 0.0051 0.0756
Loa Loa (eye worm) norepinephrine transporter 0.0146 0.0463 0.687
Onchocerca volvulus 0.0104 0.0301 0.3748
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0128 0.2772
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0093 0.1189
Onchocerca volvulus 0.0146 0.0463 0.5858
Leishmania major cysteinyl-tRNA synthetase, putative 0.0038 0.0051 0.1099
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0128 0.2545
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0303 0.0266
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0038 0.0051 0.0821
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.006 0.0135 0.2919
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.006 0.0135 0.2922
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.2637 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0146 0.0463 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0303 0.0266
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.006 0.0135 0.27
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0303 0.0266
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0547 0.2 1
Brugia malayi Pre-SET motif family protein 0.0029 0.0014 0.0209
Plasmodium falciparum glutathione reductase 0.0046 0.0079 0.1696
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0104 0.0301 0.6399
Echinococcus granulosus leucyl tRNA synthetase 0.0038 0.0051 0.11
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0038 0.0051 0.1099
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0128 0.2769
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0146 0.0463 0.687
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.006 0.0135 0.2919
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0104 0.0301 0.0264
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0038 0.0051 0.11
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.006 0.0135 0.2919
Loa Loa (eye worm) hypothetical protein 0.0146 0.0463 0.687
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.006 0.0135 1
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0121 0.0368 0.0331
Giardia lamblia Cysteinyl-tRNA synthetase 0.0038 0.0051 0.3766
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0146 0.0463 1
Plasmodium vivax cysteine--tRNA ligase, putative 0.0038 0.0051 0.1099
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.006 0.0135 0.1733
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.144 0.5418 0.5401
Loa Loa (eye worm) hypothetical protein 0.0038 0.0051 0.0756
Brugia malayi thymidylate synthase 0.0104 0.0301 0.4471
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0165 0.0537 0.0501
Onchocerca volvulus 0.0229 0.078 1
Brugia malayi hypothetical protein 0.0049 0.0093 0.1377
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0014 0.0304
Loa Loa (eye worm) hypothetical protein 0.006 0.0135 0.2007
Plasmodium falciparum thioredoxin reductase 0.0046 0.0079 0.1696
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0347 0.031
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0038 0.0051 0.1099
Loa Loa (eye worm) serotonin transporter b 0.0146 0.0463 0.687
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.006 0.0135 0.27
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0347 0.031
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0128 0.0091
Onchocerca volvulus 0.0038 0.0051 0.0481
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0038 0.0051 0.0821
Leishmania major trypanothione reductase 0.0046 0.0079 0.1696
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0014 0.0305
Echinococcus multilocularis thymidylate synthase 0.0104 0.0301 0.6508
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0038 0.0051 0.3766
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0042 0.0066 0.0028
Schistosoma mansoni sodium/chloride dependent transporter 0.0146 0.0463 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0128 0.2772
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.006 0.0135 1
Loa Loa (eye worm) glutathione reductase 0.0046 0.0079 0.1167
Brugia malayi Pre-SET motif family protein 0.0201 0.0673 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0079 0.1696
Loa Loa (eye worm) dihydrofolate reductase 0.0042 0.0066 0.0976
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0014 0.0305
Brugia malayi Dihydrofolate reductase 0.0042 0.0066 0.0976
Brugia malayi dihydrofolate reductase family protein 0.0042 0.0066 0.0976
Brugia malayi glutathione reductase 0.0046 0.0079 0.1167
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0038 0.0051 0.0653
Echinococcus multilocularis dihydrofolate reductase 0.0042 0.0066 0.1421
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0128 0.0091
Echinococcus multilocularis serotonin transporter 0.0146 0.0463 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0079 0.1698
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0146 0.0463 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.001 0.0217
Plasmodium falciparum cysteine--tRNA ligase 0.0038 0.0051 0.1099
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0079 0.1696
Loa Loa (eye worm) hypothetical protein 0.0146 0.0463 0.687
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.006 0.0135 0.2919
Plasmodium vivax glutathione reductase, putative 0.0046 0.0079 0.1696
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0079 0.1698
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0014 0.0305
Plasmodium falciparum cysteine--tRNA ligase 0.0038 0.0051 0.1099
Loa Loa (eye worm) hypothetical protein 0.0146 0.0463 0.687
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0303 0.0266
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0104 0.0301 0.0264
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0038 0.0051 0.0756
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0104 0.0303 0.0266
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0128 0.0091
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0146 0.0463 1
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0165 0.0537 0.2496
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.006 0.0135 0.2922

Activities

No activities found for this compound.

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

No literature references available for this target.

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