Detailed information for compound 168882

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 688.729 | Formula: C31H44N8O10
  • H donors: 12 H acceptors: 10 LogP: -3.75 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)CCCN=C(N)N)NC(=O)C(C(C(C(CO)O)O)O)O
  • InChi: 1S/C31H44N8O10/c1-2-39-21-8-4-3-6-17(21)18-12-16(9-10-22(18)39)36-29(48)19(7-5-11-34-31(32)33)37-24(43)13-35-28(47)20(14-40)38-30(49)27(46)26(45)25(44)23(42)15-41/h3-4,6,8-10,12,19-20,23,25-27,40-42,44-46H,2,5,7,11,13-15H2,1H3,(H,35,47)(H,36,48)(H,37,43)(H,38,49)(H4,32,33,34)/t19-,20-,23?,25?,26?,27?/m0/s1
  • InChiKey: FZQNFRNSBWQRPQ-WHZHKUTJSA-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
Echinococcus granulosus leucyl tRNA synthetase 0.0092 0.0098 0.4224
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0126 0.0152 0.0133
Loa Loa (eye worm) serotonin transporter b 0.0176 0.0232 0.687
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.631 1 1
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0092 0.0098 0.4219
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0092 0.0098 0.2902
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0051 0.0033 0.0014
Echinococcus granulosus thymidylate synthase 0.0125 0.0151 0.6508
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0064 0.0055
Plasmodium vivax SET domain protein, putative 0.0035 0.0007 0.0304
Toxoplasma gondii thioredoxin reductase 0.0055 0.0039 0.1696
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0329 0.0476 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0126 0.0152 0.0133
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.0064 0.0045
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0092 0.0098 0.2902
Loa Loa (eye worm) norepinephrine transporter 0.0176 0.0232 0.687
Mycobacterium tuberculosis Probable reductase 0.0126 0.0152 0.0133
Brugia malayi Dihydrofolate reductase 0.0051 0.0033 0.0976
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0176 0.0233 1
Echinococcus granulosus dihydrofolate reductase 0.0051 0.0033 0.1421
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0243 0.0338 1
Echinococcus multilocularis thymidylate synthase 0.0125 0.0151 0.6508
Onchocerca volvulus 0.0092 0.0098 0.2368
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0036 0.001 0.0408
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0036 0.001 0.0409
Brugia malayi glutathione reductase 0.0055 0.0039 0.1167
Onchocerca volvulus 0.0176 0.0232 0.5858
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0064 0.0055
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0036 0.001 0.0108
Trichomonas vaginalis set domain proteins, putative 0.0276 0.0392 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0176 0.0232 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.0039 0.002
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0176 0.0232 1
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0146 0.0185 0.0166
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.014 0.0174 0.0156
Plasmodium vivax glutathione reductase, putative 0.0055 0.0039 0.1696
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0126 0.0152 0.0133
Loa Loa (eye worm) hypothetical protein 0.0176 0.0232 0.687
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0866 0.133 0.1314
Brugia malayi Pre-SET motif family protein 0.0035 0.0007 0.0209
Brugia malayi thymidylate synthase 0.0125 0.0151 0.4471
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.02 0.027 0.1393
Plasmodium vivax cysteine--tRNA ligase, putative 0.0092 0.0098 0.4219
Loa Loa (eye worm) hypothetical protein 0.0176 0.0232 0.687
Treponema pallidum sodium- and chloride- dependent transporter 0.0176 0.0232 0.3555
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0064 0.2545
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0092 0.0098 0.4224
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0036 0.001 0.0281
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.014 0.0174 0.0156
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0126 0.0152 0.0133
Leishmania major cysteinyl-tRNA synthetase, putative 0.0092 0.0098 0.4219
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0064 0.2769
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.006 0.0047 0.2002
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.631 1 1
Plasmodium falciparum cysteine--tRNA ligase 0.0092 0.0098 0.4219
Leishmania major trypanothione reductase 0.0055 0.0039 0.1696
Brugia malayi dihydrofolate reductase family protein 0.0051 0.0033 0.0976
Plasmodium falciparum glutathione reductase 0.0055 0.0039 0.1696
Echinococcus multilocularis dihydrofolate reductase 0.0051 0.0033 0.1421
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0036 0.001 0.0408
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.02 0.027 0.0261
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0092 0.0098 0.4043
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0064 0.2769
Mycobacterium ulcerans thymidylate synthase 0.0125 0.0151 0.0142
Loa Loa (eye worm) hypothetical protein 0.0035 0.0007 0.0209
Plasmodium falciparum thioredoxin reductase 0.0055 0.0039 0.1696
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0866 0.133 0.1314
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0092 0.0098 0.2506
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0866 0.133 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0329 0.0476 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0036 0.001 0.0108
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0125 0.0151 0.0132
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0125 0.0151 0.6399
Echinococcus multilocularis serotonin transporter 0.0176 0.0232 1
Onchocerca volvulus 0.0036 0.001 0.0063
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0007 0.0305
Chlamydia trachomatis cysteine--tRNA ligase 0.0092 0.0098 0.1471
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.02 0.027 0.4548
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0176 0.0233 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0126 0.0152 0.0133
Loa Loa (eye worm) hypothetical protein 0.0092 0.0098 0.2902
Loa Loa (eye worm) hypothetical protein 0.0176 0.0232 0.687
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0064 0.2772
Trypanosoma brucei trypanothione reductase 0.0055 0.0039 0.1696
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.0039 0.1696
Mycobacterium tuberculosis Hypothetical protein 0.006 0.0047 0.0028
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0092 0.0098 0.4219
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0176 0.0233 1
Brugia malayi hypothetical protein 0.006 0.0047 0.1377
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0036 0.001 0.0408
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0005 0.0217
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.0039 0.1698
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0176 0.0233 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0007 0.0305
Brugia malayi Thioredoxin reductase 0.0055 0.0039 0.1167
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0051 0.0033 0.0024
Brugia malayi Pre-SET motif family protein 0.0243 0.0338 1
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0036 0.001 0.0243
Trichomonas vaginalis conserved hypothetical protein 0.006 0.0047 0.1189
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.0039 0.1698
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0051 0.0033 0.0014
Loa Loa (eye worm) dihydrofolate reductase 0.0051 0.0033 0.0976
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0036 0.001 0.0408
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0125 0.0151 0.0132
Loa Loa (eye worm) glutathione reductase 0.0055 0.0039 0.1167
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0007 0.0305
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.0039 0.1167
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0092 0.0098 0.0089
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0064 0.2545
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0176 0.0233 1
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0092 0.0098 0.4219
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.014 0.0174 0.0156
Giardia lamblia Cysteinyl-tRNA synthetase 0.0092 0.0098 1
Echinococcus granulosus serotonin transporter 0.0176 0.0232 1
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0036 0.001 0.0409
Mycobacterium tuberculosis Probable oxidoreductase 0.014 0.0174 0.0156
Mycobacterium ulcerans glycosyltransferase 0.0042 0.0019 0.001
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0036 0.001 0.0408
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.02 0.027 0.535
Onchocerca volvulus 0.0125 0.0151 0.3748
Loa Loa (eye worm) hypothetical protein 0.0036 0.001 0.0281
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0866 0.133 0.1322
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.0039 0.1696
Plasmodium falciparum cysteine--tRNA ligase 0.0092 0.0098 0.4219
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0007 0.0304
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0064 0.2772
Onchocerca volvulus 0.0276 0.0392 1
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0092 0.0098 0.4043
Schistosoma mansoni dihydrofolate reductase 0.0051 0.0033 0.1151
Loa Loa (eye worm) thymidylate synthase 0.0125 0.0151 0.4471
Echinococcus granulosus cysteinyl tRNA synthetase 0.0092 0.0098 0.4224
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0176 0.0233 1
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0092 0.0098 1
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0036 0.001 0.0408
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0036 0.001 0.0408
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0146 0.0185 0.0166
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0092 0.0098 0.4219
Loa Loa (eye worm) solute carrier family 6 member 4 0.0176 0.0232 0.687
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0036 0.001 0.0968
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0036 0.001 0.0968
Mycobacterium tuberculosis Probable dehydrogenase 0.0126 0.0152 0.0133
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0176 0.0232 0.687
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0064 0.0055

Activities

Activity type Activity value Assay description Source Reference
Km (functional) > 10 mM Substrate affinity for Plasmodium falciparum 68 neutral proteinase. ChEMBL. 1920353
Km (functional) > 10 mM Substrate affinity for Plasmodium falciparum 68 neutral proteinase. ChEMBL. 1920353
Vrel (functional) < 3 Relative rates of hydrolysis by Plasmodium falciparum 68 neutral proteinase ChEMBL. 1920353

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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