Detailed information for compound 1138858

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 568.539 | Formula: C25H28N8O8
  • H donors: 4 H acceptors: 9 LogP: -0.78 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1c(CCn2nnc(c2)COC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)c(O)c2c(c1C)COC2=O
  • InChi: 1S/C25H28N8O8/c1-11-14-7-40-25(37)16(14)18(34)13(21(11)38-2)3-4-32-5-12(30-31-32)6-39-8-15-19(35)20(36)24(41-15)33-10-29-17-22(26)27-9-28-23(17)33/h5,9-10,15,19-20,24,34-36H,3-4,6-8H2,1-2H3,(H2,26,27,28)/t15-,19-,20-,24-/m1/s1
  • InChiKey: YDEOCEOVZMJVSS-OHNGDYGOSA-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 2 Starlite/ChEMBL References
Homo sapiens IMP (inosine 5'-monophosphate) dehydrogenase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana guanosine monophosphate reductase 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 major inosine-5-monophosphate dehydrogenase 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 brucei 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
Trypanosoma cruzi GMP reductase 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
Plasmodium yoelii 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
Theileria parva Inosine-5'-monophosphate dehydrogenase, putative Get druggable targets OG5_126887 All targets in OG5_126887
Trypanosoma brucei GMP reductase 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 braziliensis guanosine monophosphate reductase, putative 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
Candida albicans guanosine nucleotide biosynthesis 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
Toxoplasma gondii IMP dehydrogenas 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
Babesia bovis 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
Leishmania major guanosine monophosphate reductase 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
Plasmodium knowlesi inosine-5'-monophosphate dehydrogenase, putative 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
Loa Loa (eye worm) IMP dehydrogenase 1 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
Schistosoma mansoni 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
Cryptosporidium hominis inosine-5-monophosphate dehydrogenase 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
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 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 infantum 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
Schistosoma japonicum ko:K00088 IMP dehydrogenase [EC1.1.1.205], putative 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
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
Leishmania braziliensis inosine-5-monophosphate dehydrogenase 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
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
Trypanosoma congolense GMP 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
Trypanosoma brucei gambiense inosine-5-monophosphate dehydrogenase,IMP dehydrogenase, 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
Leishmania mexicana 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

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
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.009 0.403 0.3506
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0079 0.3355 0.3161
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.019 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.019 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.1638 0.0904
Brugia malayi Bromodomain containing protein 0.0083 0.3611 0.3424
Loa Loa (eye worm) GMP reductase 0.0079 0.3355 0.3355
Brugia malayi MAP kinase sur-1 0.005 0.1638 0.1393
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0178 0.9325 0.9266
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.019 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.019 1 1
Trypanosoma cruzi GMP reductase 0.019 1 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1638 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.1638 0.0904
Trypanosoma cruzi GMP reductase 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.1335 0.1335
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.01 0.46 0.4268
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.4368 0.4296
Schistosoma mansoni hypothetical protein 0.0167 0.8633 0.8633
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.1638 0.153
Loa Loa (eye worm) IMP dehydrogenase 1 0.019 1 1
Onchocerca volvulus Putative GMP reductase 0.0079 0.3355 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0178 0.9325 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.01 0.46 0.4268
Trypanosoma brucei protein kinase, putative 0.005 0.1638 0.0904
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0178 0.9325 0.5
Giardia lamblia Kinase, CMGC MAPK 0.005 0.1638 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1638 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0806 0.0806
Loa Loa (eye worm) inositol-1 0.0036 0.0806 0.0806
Brugia malayi GMP reductase 0.0079 0.3355 0.3161
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.019 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.4368 0.4296
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.4368 0.4368
Echinococcus multilocularis geminin 0.0167 0.8633 0.8616
Trypanosoma brucei GMP reductase 0.019 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0096 0.4368 0.4203
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.019 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.1638 0.153
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.4368 0.4368
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.1638 0.0904
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.1638 0.0904
Echinococcus granulosus mitogen activated protein kinase 0.005 0.1638 0.153
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.2595 0.25
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.1638 0.1638
Toxoplasma gondii IMP dehydrogenas 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.3327 0.3327
Leishmania major guanosine monophosphate reductase 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.1462 0.1462
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.1638 0.0904
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.1016 0.0901
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.1016 0.0901
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0806 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.1638 0.0904
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.019 1 1
Leishmania major inosine-5-monophosphate dehydrogenase 0.019 1 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1178 0.1178
Schistosoma mansoni inositol monophosphatase 0.0036 0.0806 0.0806
Mycobacterium leprae PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD) 0.009 0.403 0.3664
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0806 0.0688
Echinococcus granulosus geminin 0.0167 0.8633 0.8616
Brugia malayi Bromodomain containing protein 0.0042 0.1173 0.0915
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.4368 0.4296
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1638 1
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0806 0.0688
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.4368 0.4296
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.1638 0.0904
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0096 0.4368 0.4368
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.019 1 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.019 1 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0079 0.3355 0.3161
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0127 0.0127
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.2595 0.25
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.4368 0.4368
Schistosoma mansoni serine/threonine protein kinase 0.005 0.1638 0.1638
Brugia malayi Inositol-1 0.0036 0.0806 0.0538
Schistosoma mansoni hypothetical protein 0.0167 0.8633 0.8633
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.019 1 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1638 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.1638 0.0904
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.1638 0.153
Schistosoma mansoni bromodomain containing protein 0.007 0.2832 0.2832

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.2 uM Inhibition of human IMPDH2 ChEMBL. 20491506
Ki (binding) = 1.5 uM Inhibition of human IMPDH1 ChEMBL. 20491506

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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