Detailed information for compound 1008132

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 719.743 | Formula: C29H33N7O11S2
  • H donors: 6 H acceptors: 11 LogP: 0.66 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 4
  • SMILES: COc1c(CCNS(=O)(=O)CS(=O)(=O)NC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc(nc3N)c2ccccc2)c(O)c2c(c1C)COC2=O
  • InChi: 1S/C29H33N7O11S2/c1-14-17-11-46-29(40)19(17)21(37)16(24(14)45-2)8-9-32-48(41,42)13-49(43,44)33-10-18-22(38)23(39)28(47-18)36-12-31-20-25(30)34-26(35-27(20)36)15-6-4-3-5-7-15/h3-7,12,18,22-23,28,32-33,37-39H,8-11,13H2,1-2H3,(H2,30,34,35)/t18-,22-,23-,28-/m1/s1
  • InChiKey: VLPZIIRPDITLBU-VUZJQGPZSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens IMP (inosine 5'-monophosphate) dehydrogenase 1 Starlite/ChEMBL References
Homo sapiens IMP (inosine 5'-monophosphate) dehydrogenase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein Get druggable targets OG5_126887 All targets in OG5_126887
Cryptosporidium parvum inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans N terminus of Inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans guanosine nucleotide biosynthesis Get druggable targets OG5_126887 All targets in OG5_126887
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania infantum guanosine monophosphate reductase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania donovani inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania infantum inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium berghei inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei gambiense inosine-5-monophosphate dehydrogenase,IMP dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Theileria parva Inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans N terminus of Inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania braziliensis guanosine monophosphate reductase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania mexicana guanosine monophosphate reductase Get druggable targets OG5_126887 All targets in OG5_126887
Toxoplasma gondii IMP dehydrogenas Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Babesia bovis inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium knowlesi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Schistosoma mansoni inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Candida albicans guanosine nucleotide biosynthesis Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Loa Loa (eye worm) IMP dehydrogenase 1 Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma congolense GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania mexicana inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei gambiense inosine-5-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 Get druggable targets OG5_126887 All targets in OG5_126887
Neospora caninum hypothetical protein Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania major guanosine monophosphate reductase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania major inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Cryptosporidium hominis inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania donovani GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Plasmodium yoelii inosine-5'-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania braziliensis inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Schistosoma japonicum ko:K00088 IMP dehydrogenase [EC1.1.1.205], putative Get druggable targets OG5_126887 All targets in OG5_126887
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887

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 0.0099 0.2666 0.3087
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0182 0.029
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.177 0.205
Loa Loa (eye worm) MH2 domain-containing protein 0.0112 0.3203 0.3708
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.019 0.6264 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.2666 0.3087
Loa Loa (eye worm) GMP reductase 0.0079 0.1882 0.2179
Loa Loa (eye worm) hypothetical protein 0.0036 0.0182 0.021
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.019 0.6264 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.019 0.6264 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.177 0.205
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0182 0.029
Brugia malayi Pre-SET motif family protein 0.0036 0.0182 0.021
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.013 0.0207
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.019 0.6264 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.019 0.6264 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.177 0.205
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0178 0.5819 0.8869
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.177 0.205
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.019 0.6264 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.019 0.6264 0.5
Trypanosoma brucei GMP reductase 0.019 0.6264 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0112 0.3203 0.3708
Schistosoma mansoni tar DNA-binding protein 0.0076 0.177 0.2826
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.1432 0.1658
Schistosoma mansoni tar DNA-binding protein 0.0076 0.177 0.2826
Trichomonas vaginalis set domain proteins, putative 0.0284 1 0.5
Onchocerca volvulus Putative GMP reductase 0.0079 0.1882 0.1732
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0182 0.029
Schistosoma mansoni tar DNA-binding protein 0.0076 0.177 0.2826
Brugia malayi TAR-binding protein 0.0076 0.177 0.205
Leishmania major inosine-5-monophosphate dehydrogenase 0.019 0.6264 0.5
Trypanosoma cruzi GMP reductase 0.019 0.6264 0.5
Brugia malayi MH2 domain containing protein 0.0112 0.3203 0.3708
Toxoplasma gondii IMP dehydrogenas 0.019 0.6264 1
Schistosoma mansoni hypothetical protein 0.0067 0.1432 0.2286
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.019 0.6264 0.7253
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0178 0.5819 1
Leishmania major guanosine monophosphate reductase 0.019 0.6264 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.177 0.2826
Schistosoma mansoni tar DNA-binding protein 0.0076 0.177 0.2826
Loa Loa (eye worm) hypothetical protein 0.0067 0.1432 0.1658
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.2666 0.3087
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0182 0.029
Trypanosoma cruzi GMP reductase 0.019 0.6264 0.5
Brugia malayi Pre-SET motif family protein 0.0249 0.8636 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0182 0.029
Loa Loa (eye worm) IMP dehydrogenase 1 0.019 0.6264 0.7253
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.01 0.2703 0.0954
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.019 0.6264 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.019 0.6264 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.019 0.6264 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.177 0.2826
Brugia malayi GMP reductase 0.0079 0.1882 0.2179
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0182 0.029
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0079 0.1882 0.2179
Brugia malayi RNA binding protein 0.0076 0.177 0.205
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.019 0.6264 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.177 0.2826
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0178 0.5819 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0079 0.1882 0.2179
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0249 0.8636 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.2666 0.3087
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0182 0.029

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.31 uM Inhibition of human IMP dehydrogenase 2 ChEMBL. 18583139
Ki (binding) = 0.66 uM Inhibition of human IMP dehydrogenase 1 ChEMBL. 18583139

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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