Detailed information for compound 23113

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 804.689 | Formula: C32H45N4O18P
  • H donors: 11 H acceptors: 17 LogP: -1.68 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@H]([C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)C
  • InChi: 1S/C32H45N4O18P/c1-3-16(2)27(31(48)35-22(32(49)50)10-13-25(41)42)36-30(47)21(9-12-24(39)40)34-29(46)20(8-11-23(37)38)33-28(45)18(15-26(43)44)14-17-4-6-19(7-5-17)54-55(51,52)53/h4-7,16,18,20-22,27H,3,8-15H2,1-2H3,(H,33,45)(H,34,46)(H,35,48)(H,36,47)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,18+,20?,21?,22-,27-/m0/s1
  • InChiKey: HFSAXNQIQLDYSJ-IWQHALDHSA-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 multilocularis ubiquitin conjugating enzyme E2 N 0.0086 0.0135 0.0116
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0216 0.043 0.0426
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0101 0.0167 0.0033
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.0029 0.0008
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0086 0.0135 0.0116
Loa Loa (eye worm) TK protein kinase 0.0041 0.0032 0.0011
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0045 0.0042 0.0021
Echinococcus granulosus 3'partial|nardilysin 0.0237 0.0477 0.0468
Brugia malayi dihydrofolate reductase family protein 0.0216 0.043 0.041
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0101 0.0167 0.0033
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.4323 0.9752 1
Onchocerca volvulus 0.0034 0.0016 0.0016
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0101 0.0167 0.015
Plasmodium falciparum LCCL domain-containing protein 0.012 0.0211 0.0077
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0045 0.0042 0.0021
Schistosoma mansoni nardilysin (M16 family) 0.0237 0.0477 0.0448
Trypanosoma cruzi peptidase, putative 0.0237 0.0477 0.0347
Echinococcus granulosus dihydrofolate reductase 0.0216 0.043 0.042
Schistosoma mansoni insulysin unit 3 (M16 family) 0.0236 0.0475 0.0445
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0045 0.0042 0.0021
Loa Loa (eye worm) FolC protein 0.0101 0.0167 0.015
Onchocerca volvulus 0.4323 0.9752 1
Schistosoma mansoni nardilysin (M16 family) 0.0237 0.0477 0.0448
Echinococcus granulosus lipoxygenase domain containing protein 0.012 0.0211 0.0195
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0086 0.0135 0.0106
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0101 0.0167 0.5
Schistosoma mansoni lipoxygenase 0.0717 0.1567 0.1571
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0153 0.0286 0.0278
Echinococcus granulosus Polycystic kidney disease protein 0.012 0.0211 0.0195
Echinococcus granulosus 5'partial|nardilysin 0.0105 0.0177 0.0159
Echinococcus multilocularis tyrosine protein kinase Blk 0.0041 0.0032 0.0011
Echinococcus granulosus insulin degrading enzyme 0.0237 0.0477 0.0468
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0045 0.0042 0.0021
Brugia malayi hypothetical protein 0.2136 0.4786 0.4891
Chlamydia trachomatis insulinase family protease III 0.0237 0.0477 1
Brugia malayi thymidylate synthase 0.4323 0.9752 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0045 0.0042 0.0021
Trypanosoma cruzi folylpolyglutamate synthetase 0.0101 0.0167 0.0033
Brugia malayi hypothetical protein 0.012 0.0211 0.0184
Schistosoma mansoni insulysin (M16 family) 0.0132 0.024 0.0203
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0216 0.043 0.0426
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0216 0.043 0.0426
Plasmodium vivax multidomain scavenger receptor, putative 0.012 0.0211 0.0077
Schistosoma mansoni loxhd1 0.012 0.0211 0.0174
Brugia malayi Doublecortin family protein 0.012 0.0211 0.0184
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.4433 1 1
Echinococcus multilocularis thymidylate synthase 0.4323 0.9752 1
Schistosoma mansoni rab6-interacting 0.012 0.0211 0.0174
Echinococcus multilocularis nardilysin 0.0237 0.0477 0.0468
Echinococcus granulosus nardilysin 0.0237 0.0477 0.0468
Echinococcus granulosus tyrosine protein kinase Src42A 0.0045 0.0042 0.0021
Schistosoma mansoni polycystin 1-related 0.012 0.0211 0.0174
Trypanosoma brucei peptidase, putative 0.0237 0.0477 0.0347
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0042 0.0021
Brugia malayi Dihydrofolate reductase 0.0216 0.043 0.041
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.0029 0.0008
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.4323 0.9752 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.0032 0.0011
Schistosoma mansoni insulysin unit 3 (M16 family) 0.0236 0.0475 0.0445
Echinococcus multilocularis dihydrofolate reductase 0.0216 0.043 0.042
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0045 0.0042 0.0021
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0101 0.0167 0.0033
Echinococcus multilocularis insulin degrading enzyme 0.0237 0.0477 0.0468
Toxoplasma gondii hypothetical protein 0.0093 0.0151 0.0016
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0042 0.0021
Toxoplasma gondii toxolysin TLN4 0.0106 0.018 0.0045
Echinococcus multilocularis lipoxygenase domain containing protein 0.012 0.0211 0.0195
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0101 0.0167 0.0033
Toxoplasma gondii rhoptry metalloprotease toxolysin TLN1 0.0237 0.0477 0.0347
Leishmania major folylpolyglutamate synthetase 0.0101 0.0167 0.0033
Echinococcus granulosus RUN 0.012 0.0211 0.0195
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0153 0.0286 1
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0101 0.0167 0.0033
Trypanosoma cruzi peptidase, putative 0.0237 0.0477 0.0347
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0101 0.0167 0.007
Mycobacterium ulcerans thymidylate synthase 0.4323 0.9752 1
Mycobacterium tuberculosis Hypothetical protein 0.2136 0.4786 0.49
Loa Loa (eye worm) SRC-1 0.0045 0.0042 0.0021
Loa Loa (eye worm) doublecortin family protein 0.012 0.0211 0.0195
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0101 0.0167 0.015
Echinococcus granulosus tyrosine protein kinase Lyn 0.0045 0.0042 0.0021
Echinococcus granulosus lipoxygenase domain containing protein 0.012 0.0211 0.0195
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0086 0.0135 0.0116
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0717 0.1567 0.1588
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0101 0.0167 0.0156
Brugia malayi SRC-1 0.0045 0.0042 0.001
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.4433 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0042 0.0021
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0041 0.0032 0.0011
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.4433 1 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0045 0.0042 0.0021
Echinococcus multilocularis nardilysin 0.0144 0.0266 0.0251
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0101 0.0167 0.015
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.4433 1 1
Loa Loa (eye worm) hypothetical protein 0.012 0.0211 0.0195
Schistosoma mansoni folylpolyglutamate synthase 0.0101 0.0167 0.0129
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0086 0.0135 0.0096
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0101 0.0167 0.0156
Schistosoma mansoni lipoxygenase 0.0501 0.1077 0.1066
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0717 0.1567 0.1588
Echinococcus granulosus tyrosine kinase 0.0041 0.0032 0.0011
Schistosoma mansoni family M16 unassigned peptidase (M16 family) 0.0093 0.0151 0.0112
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0101 0.0167 0.0156
Toxoplasma gondii peptidase M16 inactive domain-containing protein 0.0144 0.0266 0.0133
Toxoplasma gondii insulysin, putative 0.0224 0.0448 0.0318
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0086 0.0135 0.0106
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.4323 0.9752 1
Echinococcus multilocularis nardilysin 0.0237 0.0477 0.0468
Toxoplasma gondii sporozoite developmental protein 0.0237 0.0477 0.0347
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0101 0.0167 0.015
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0086 0.0135 1
Echinococcus multilocularis RUN 0.012 0.0211 0.0195
Loa Loa (eye worm) insulin-degrading enzyme 0.0237 0.0477 0.0468
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0045 0.0042 0.0021
Brugia malayi hypothetical protein 0.012 0.0211 0.0184
Schistosoma mansoni dihydrofolate reductase 0.0216 0.043 0.04
Echinococcus granulosus thymidylate synthase 0.4323 0.9752 1
Trichomonas vaginalis conserved hypothetical protein 0.2136 0.4786 1
Onchocerca volvulus 0.012 0.0211 0.0217
Echinococcus granulosus tyrosine protein kinase Blk 0.0041 0.0032 0.0011
Onchocerca volvulus 0.012 0.0211 0.0217
Echinococcus multilocularis Polycystic kidney disease protein 0.012 0.0211 0.0195
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.2136 0.4786 0.4715
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0086 0.0135 0.0116
Schistosoma mansoni rab6-interacting 0.012 0.0211 0.0174
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0042 0.0021
Echinococcus multilocularis lipoxygenase domain containing protein 0.012 0.0211 0.0195
Echinococcus multilocularis tyrosine protein kinase Srms 0.0041 0.0032 0.0011
Schistosoma mansoni hypothetical protein 0.012 0.0211 0.0174
Leishmania major phosphoglycan beta 1,3 galactosyltransferase 5 0.0237 0.0477 0.0347
Loa Loa (eye worm) hypothetical protein 0.012 0.0211 0.0195
Brugia malayi insulin-degrading enzyme 0.0237 0.0477 0.0458
Brugia malayi FolC bifunctional protein 0.0101 0.0167 0.0139
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.4433 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0042 0.0021
Loa Loa (eye worm) thymidylate synthase 0.4323 0.9752 1
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0101 0.0167 0.0172
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0153 0.0286 0.0278
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0045 0.0042 0.0021
Loa Loa (eye worm) dihydrofolate reductase 0.0216 0.043 0.042
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0042 0.0021

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.35 uM Binding affinity to p60 src SH2 domain. ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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