Detailed information for compound 63608

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 627.791 | Formula: C36H54NO6P
  • H donors: 0 H acceptors: 2 LogP: 10.14 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(Oc1cccc(c1)C[n+]1ccc2c(c1)cccc2)[O-])OC
  • InChi: 1S/C36H54NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-41-30-36(40-2)31-42-44(38,39)43-35-23-19-20-32(27-35)28-37-25-24-33-21-16-17-22-34(33)29-37/h16-17,19-25,27,29,36H,3-15,18,26,28,30-31H2,1-2H3
  • InChiKey: UOZXPLFSDAPGNU-UHFFFAOYSA-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
Toxoplasma gondii thioredoxin reductase 0.0057 0.0039 0.1696
Plasmodium vivax SET domain protein, putative 0.0036 0.0007 0.0304
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0338 0.0476 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0129 0.0152 0.0133
Loa Loa (eye worm) serotonin transporter b 0.0181 0.0232 0.687
Echinococcus granulosus leucyl tRNA synthetase 0.0095 0.0098 0.4223
Mycobacterium tuberculosis Probable reductase 0.0129 0.0152 0.0133
Loa Loa (eye worm) thymidylate synthase 0.0129 0.0151 0.4471
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0053 0.0033 0.0014
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0064 0.0055
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.6481 1 1
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0095 0.0098 0.4218
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0095 0.0098 0.2901
Brugia malayi Dihydrofolate reductase 0.0053 0.0033 0.0976
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0181 0.0233 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0064 0.0045
Loa Loa (eye worm) norepinephrine transporter 0.0181 0.0232 0.687
Mycobacterium tuberculosis Probable dehydrogenase 0.0129 0.0152 0.0133
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0095 0.0098 0.2901
Brugia malayi glutathione reductase 0.0057 0.0039 0.1167
Onchocerca volvulus 0.0181 0.0232 0.5858
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0037 0.001 0.0408
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0037 0.001 0.0409
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0064 0.0055
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0037 0.001 0.0108
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0249 0.0338 1
Echinococcus granulosus dihydrofolate reductase 0.0053 0.0033 0.1421
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0095 0.0098 0.0089
Brugia malayi thymidylate synthase 0.0129 0.0151 0.4471
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.0039 0.002
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0181 0.0232 1
Trichomonas vaginalis set domain proteins, putative 0.0284 0.0392 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0181 0.0232 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0144 0.0174 0.0156
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.015 0.0185 0.0166
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0129 0.0152 0.0133
Plasmodium vivax glutathione reductase, putative 0.0057 0.0039 0.1696
Mycobacterium ulcerans thymidylate synthase 0.0129 0.0151 0.0142
Loa Loa (eye worm) hypothetical protein 0.0181 0.0232 0.687
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0205 0.027 0.1394
Plasmodium vivax cysteine--tRNA ligase, putative 0.0095 0.0098 0.4218
Treponema pallidum sodium- and chloride- dependent transporter 0.0181 0.0232 0.3555
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0064 0.2545
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0889 0.1331 0.1314
Brugia malayi Pre-SET motif family protein 0.0036 0.0007 0.0209
Loa Loa (eye worm) hypothetical protein 0.0181 0.0232 0.687
Brugia malayi dihydrofolate reductase family protein 0.0053 0.0033 0.0976
Leishmania major trypanothione reductase 0.0057 0.0039 0.1696
Leishmania major cysteinyl-tRNA synthetase, putative 0.0095 0.0098 0.4218
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0095 0.0098 0.4223
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0037 0.001 0.0281
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0144 0.0174 0.0156
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0129 0.0151 0.6399
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.6481 1 1
Plasmodium falciparum cysteine--tRNA ligase 0.0095 0.0098 0.4218
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0064 0.2769
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0061 0.0047 0.2002
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0889 0.1331 0.1314
Onchocerca volvulus 0.0129 0.0151 0.3748
Loa Loa (eye worm) hypothetical protein 0.0036 0.0007 0.0209
Plasmodium falciparum thioredoxin reductase 0.0057 0.0039 0.1696
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0338 0.0476 1
Giardia lamblia Cysteinyl-tRNA synthetase 0.0095 0.0098 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0889 0.1331 1
Plasmodium falciparum glutathione reductase 0.0057 0.0039 0.1696
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0095 0.0098 0.4042
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0064 0.2769
Echinococcus multilocularis dihydrofolate reductase 0.0053 0.0033 0.1421
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0205 0.027 0.0261
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0037 0.001 0.0408
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0205 0.027 0.4548
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0181 0.0233 1
Chlamydia trachomatis cysteine--tRNA ligase 0.0095 0.0098 0.1471
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0129 0.0152 0.0133
Loa Loa (eye worm) hypothetical protein 0.0095 0.0098 0.2901
Echinococcus multilocularis serotonin transporter 0.0181 0.0232 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0129 0.0151 0.0132
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0037 0.001 0.0108
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0129 0.0152 0.0133
Onchocerca volvulus 0.0037 0.001 0.0063
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0007 0.0305
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0181 0.0233 1
Mycobacterium tuberculosis Hypothetical protein 0.0061 0.0047 0.0028
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.0039 0.1696
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0095 0.0098 0.4218
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0005 0.0217
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0181 0.0233 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.0039 0.1698
Brugia malayi hypothetical protein 0.0061 0.0047 0.1377
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0037 0.001 0.0408
Loa Loa (eye worm) hypothetical protein 0.0181 0.0232 0.687
Trypanosoma brucei trypanothione reductase 0.0057 0.0039 0.1696
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0064 0.2772
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0047 0.1189
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0037 0.001 0.0243
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0053 0.0033 0.0014
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.0039 0.1698
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0007 0.0305
Brugia malayi Thioredoxin reductase 0.0057 0.0039 0.1167
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0053 0.0033 0.0024
Brugia malayi Pre-SET motif family protein 0.0249 0.0338 1
Onchocerca volvulus 0.0095 0.0098 0.2368
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.0039 0.1167
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0181 0.0233 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0064 0.2545
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0037 0.001 0.0408
Loa Loa (eye worm) dihydrofolate reductase 0.0053 0.0033 0.0976
Loa Loa (eye worm) glutathione reductase 0.0057 0.0039 0.1167
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0007 0.0305
Echinococcus granulosus thymidylate synthase 0.0129 0.0151 0.6508
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0037 0.001 0.0408
Mycobacterium ulcerans glycosyltransferase 0.0043 0.0019 0.001
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0095 0.0098 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0144 0.0174 0.0156
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0095 0.0098 0.4218
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0037 0.001 0.0409
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0144 0.0174 0.0156
Echinococcus granulosus serotonin transporter 0.0181 0.0232 1
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.0039 0.1696
Onchocerca volvulus 0.0284 0.0392 1
Plasmodium falciparum cysteine--tRNA ligase 0.0095 0.0098 0.4218
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0064 0.2772
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0007 0.0304
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0205 0.027 0.535
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0129 0.0152 0.0133
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0889 0.1331 0.1322
Loa Loa (eye worm) hypothetical protein 0.0037 0.001 0.0281
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.015 0.0185 0.0166
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0037 0.001 0.0408
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0181 0.0233 1
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0095 0.0098 0.2505
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0037 0.001 0.0408
Loa Loa (eye worm) solute carrier family 6 member 4 0.0181 0.0232 0.687
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0095 0.0098 0.4218
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0095 0.0098 0.4042
Echinococcus granulosus cysteinyl tRNA synthetase 0.0095 0.0098 0.4223
Schistosoma mansoni dihydrofolate reductase 0.0053 0.0033 0.1151
Echinococcus multilocularis thymidylate synthase 0.0129 0.0151 0.6508
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0181 0.0232 0.687
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0064 0.0055
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0037 0.001 0.0968
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0037 0.001 0.0968
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0129 0.0151 0.0132

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 23.1 uM Inhibition of PAF induced platelet aggregation in rabbit ChEMBL. 1578493
IC50 (functional) = 23.1 uM Inhibition of PAF induced platelet aggregation in rabbit ChEMBL. 1578493

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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