Detailed information for compound 1503557

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 687.529 | Formula: C26H35N5O13P2
  • H donors: 6 H acceptors: 11 LogP: -1.61 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 4
  • SMILES: COc1c(CCOP(=O)(CCP(=O)(OC[C@@H]2O[C@@H]([C@H]([C@H]2O)O)n2cnc3c2nc(CC)nc3N)O)O)c(O)c2c(c1C)COC2=O
  • InChi: 1S/C26H35N5O13P2/c1-4-16-29-23(27)18-24(30-16)31(11-28-18)25-21(34)20(33)15(44-25)10-43-46(38,39)8-7-45(36,37)42-6-5-13-19(32)17-14(9-41-26(17)35)12(2)22(13)40-3/h11,15,20-21,25,32-34H,4-10H2,1-3H3,(H,36,37)(H,38,39)(H2,27,29,30)/t15-,20-,21-,25-/m0/s1
  • InChiKey: YBPODBKWVXLEEK-BAMHEFAISA-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
Cryptosporidium parvum inosine-5-monophosphate dehydrogenase Get druggable targets OG5_126887 All targets in OG5_126887
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 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
Candida albicans N terminus of 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, 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 guanosine monophosphate reductase, putative 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
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 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
Leishmania braziliensis 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
Toxoplasma gondii IMP dehydrogenas 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
Theileria parva Inosine-5'-monophosphate dehydrogenase, 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
Candida albicans guanosine nucleotide biosynthesis 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
Trypanosoma brucei GMP reductase 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 cruzi GMP reductase 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 congolense GMP reductase 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
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 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
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 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 falciparum inosine-5'-monophosphate dehydrogenase 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
Trypanosoma brucei gambiense inosine-5-monophosphate dehydrogenase,IMP dehydrogenase, putative 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
Neospora caninum hypothetical protein 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
Trypanosoma cruzi GMP reductase Get druggable targets OG5_126887 All targets in OG5_126887
Leishmania donovani GMP reductase 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 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
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
Cryptosporidium hominis inosine-5-monophosphate dehydrogenase 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
Schistosoma japonicum ko:K00088 IMP dehydrogenase [EC1.1.1.205], putative 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 guanosine monophosphate reductase, putative 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
Toxoplasma gondii IMP dehydrogenas 0.019 1 1
Leishmania major histone deacetylase, putative 0.0097 0.2794 0.104
Entamoeba histolytica histone deacetylase, putative 0.0087 0.1958 0.5
Trypanosoma brucei histone deacetylase 3 0.0097 0.2794 0.104
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0178 0.912 0.8869
Schistosoma mansoni histone deacetylase hda2 0.0103 0.327 0.1632
Echinococcus granulosus histone deacetylase 7 0.0097 0.2794 0.104
Brugia malayi Histone deacetylase family protein 0.0097 0.2794 0.1683
Loa Loa (eye worm) histone deacetylase 3 0.0087 0.1958 0.1958
Trichomonas vaginalis histone deacetylase, putative 0.0087 0.1958 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0087 0.1958 0.5
Leishmania major histone deacetylase, putative 0.0097 0.2794 0.104
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0178 0.912 1
Echinococcus multilocularis histone deacetylase 6 0.0103 0.327 0.1632
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0087 0.1958 0.5
Leishmania major guanosine monophosphate reductase 0.019 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0097 0.2794 0.104
Trichomonas vaginalis histone deacetylase, putative 0.0087 0.1958 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.019 1 1
Brugia malayi Histone deacetylase 1 0.0087 0.1958 0.0717
Brugia malayi Histone deacetylase family protein 0.0097 0.2794 0.1683
Trichomonas vaginalis histone deacetylase, putative 0.0087 0.1958 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0087 0.1958 0.5
Trypanosoma cruzi GMP reductase 0.019 1 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.019 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0087 0.1958 0.5
Echinococcus multilocularis histone deacetylase 7 0.0097 0.2794 0.104
Brugia malayi histone deacetylase 1 (HD1) 0.0087 0.1958 0.0717
Echinococcus multilocularis histone deacetylase 6 0.0097 0.2794 0.104
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.019 1 1
Echinococcus granulosus histone deacetylase 6 0.0097 0.2794 0.104
Trypanosoma cruzi histone deacetylase, putative 0.0097 0.2794 0.104
Loa Loa (eye worm) hypothetical protein 0.0087 0.1958 0.1958
Loa Loa (eye worm) histone deacetylase 0.0097 0.2794 0.2794
Loa Loa (eye worm) histone deacetylase 7A 0.0097 0.2794 0.2794
Loa Loa (eye worm) GMP reductase 0.0079 0.1336 0.1336
Giardia lamblia Histone deacetylase 0.0087 0.1958 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0097 0.2794 0.104
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.019 1 1
Echinococcus multilocularis histone deacetylase 0.0097 0.2794 0.104
Echinococcus granulosus histone deacetylase 6 0.0103 0.327 0.1632
Echinococcus granulosus histone deacetylase 6 0.0097 0.2794 0.104
Loa Loa (eye worm) IMP dehydrogenase 1 0.019 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0097 0.2794 0.104
Echinococcus granulosus histone deacetylase 0.0097 0.2794 0.104
Trichomonas vaginalis histone deacetylase, putative 0.0087 0.1958 0.5
Plasmodium falciparum histone deacetylase 2 0.0097 0.2794 0.1167
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.019 1 0.5
Trypanosoma brucei GMP reductase 0.019 1 1
Trypanosoma brucei histone deacetylase, putative 0.0097 0.2794 0.104
Leishmania major inosine-5-monophosphate dehydrogenase 0.019 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0087 0.1958 0.5
Trypanosoma cruzi GMP reductase 0.019 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0087 0.1958 0.1958
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.019 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.019 1 1
Echinococcus multilocularis histone deacetylase 6 0.0097 0.2794 0.104
Brugia malayi histone deacetylase 3 (HD3) 0.0087 0.1958 0.0717
Onchocerca volvulus Putative GMP reductase 0.0079 0.1336 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0097 0.2794 0.104
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.01 0.2959 0.0954
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.019 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.019 1 1
Trypanosoma brucei histone deacetylase 4 0.0097 0.2794 0.104
Plasmodium vivax histone deacetylase 2, putative 0.0097 0.2794 0.1167
Plasmodium falciparum histone deacetylase, putative 0.0097 0.2794 0.1167
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.019 1 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.019 1 1
Toxoplasma gondii histone deacetylase HDAC1 0.0097 0.2794 0.104
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0178 0.912 1
Plasmodium vivax histone deacetylase, putative 0.0097 0.2794 0.1167

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4 uM Antiproliferative activity against human K562 cells after 72 hrs by MTS assay ChEMBL. 21324702
Ki (binding) = 73 nM Inhibition of human IMPDH2 by Spectrophotometer ChEMBL. 21324702
Ki (binding) = 99 nM Inhibition of human IMPDH1 by Spectrophotometry ChEMBL. 21324702

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21324702

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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